NAV

3-Butylthiolane 1-Oxide

Identification

Generic Name
3-Butylthiolane 1-Oxide
DrugBank Accession Number
DB02871
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 160.277
Monoisotopic: 160.092185824
Chemical Formula
C8H16OS
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAlcohol dehydrogenase 1CNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Thiolanes
Sub Class
Not Available
Direct Parent
Thiolanes
Alternative Parents
Sulfoxides / Sulfinyl compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic heteromonocyclic compound / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Sulfinyl compound / Sulfoxide / Thiolane
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QVVQIIIFHZDBDL-WPRPVWTQSA-N
InChI
InChI=1S/C8H16OS/c1-2-3-4-8-5-6-10(9)7-8/h8H,2-7H2,1H3/t8-,10-/m0/s1
IUPAC Name
(1S,3S)-3-butyl-1lambda4-thiolan-1-one
SMILES
[H][C@]1(CCCC)CC[S@](=O)C1

References

General References
Not Available
PubChem Compound
9543528
PubChem Substance
46504507
ChemSpider
7822479
PDBe Ligand
SSB
PDB Entries
1bto / 3bto

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility4.03 mg/mLALOGPS
logP2.04ALOGPS
logP1Chemaxon
logS-1.6ALOGPS
pKa (Strongest Basic)-8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area17.07 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity46.49 m3·mol-1Chemaxon
Polarizability18.77 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.977
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.5429
P-glycoprotein inhibitor INon-inhibitor0.7397
P-glycoprotein inhibitor IINon-inhibitor0.9922
Renal organic cation transporterNon-inhibitor0.7211
CYP450 2C9 substrateNon-substrate0.7777
CYP450 2D6 substrateNon-substrate0.8097
CYP450 3A4 substrateNon-substrate0.6097
CYP450 1A2 substrateNon-inhibitor0.7213
CYP450 2C9 inhibitorNon-inhibitor0.7418
CYP450 2D6 inhibitorNon-inhibitor0.864
CYP450 2C19 inhibitorNon-inhibitor0.6617
CYP450 3A4 inhibitorNon-inhibitor0.938
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8783
Ames testNon AMES toxic0.8197
CarcinogenicityNon-carcinogens0.6813
BiodegradationNot ready biodegradable0.9321
Rat acute toxicity1.9579 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5415
hERG inhibition (predictor II)Non-inhibitor0.8347
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-054n-9300000000-3f30ec26c687b4506d81
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-4900000000-abf8c1756c9824613f51
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-7b62aa48e17849542320
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-f50df8fcd216a9b23824
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9300000000-52254ac83598e48a3d83
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01oy-9700000000-1bea80986cec5fdf7dd3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4j-9000000000-900fd489ae6bc6e161b0
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-136.56819
predicted
DeepCCS 1.0 (2019)
[M+H]+138.96376
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.78773
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Alcohol dehydrogenase 1C
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Not Available
Gene Name
ADH1C
Uniprot ID
P00326
Uniprot Name
Alcohol dehydrogenase 1C
Molecular Weight
39867.27 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52