1-(4-methylphenyl)sulfonothioylbutan-2-ol

C11H16O2S2 — CID 90470795

IUPAC1-(4-methylphenyl)sulfonothioylbutan-2-ol
SMILESCCC(O)CS(=O)(=S)c1ccc(C)cc1
InChIInChI=1S/C11H16O2S2/c1-3-10(12)8-15(13,14)11-6-4-9(2)5-7-11/h4-7,10,12H,3,8H2,1-2H3
InChIKeyKYPZPMVQOKYOJF-UHFFFAOYSA-N
MW244.38 g/mol
LogP1.87
Rot. Bonds4

About 1-(4-methylphenyl)sulfonothioylbutan-2-ol

1-(4-methylphenyl)sulfonothioylbutan-2-ol (PubChem CID 90470795) has the molecular formula C11H16O2S2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonothioylbutan-2-ol.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonothioylbutan-2-ol
PubChem CID90470795
Molecular FormulaC11H16O2S2
Molecular Weight244.38 g/mol
Exact Mass244.06
IUPAC Name1-(4-methylphenyl)sulfonothioylbutan-2-ol
SMILESCCC(O)CS(=O)(=S)c1ccc(C)cc1
InChIInChI=1S/C11H16O2S2/c1-3-10(12)8-15(13,14)11-6-4-9(2)5-7-11/h4-7,10,12H,3,8H2,1-2H3
InChIKeyKYPZPMVQOKYOJF-UHFFFAOYSA-N
XLogP1.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-methylphenyl)sulfonothioylbutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromophenyl)sulfonylbutan-2-ol
CID 106584994
1-amino-3-(4-methylphenyl)sulfonylpropan-2-ol
CID 79022105
2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol
CID 158231290
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-ol
CID 111105694
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
decan-4-ol;4-methylbenzenesulfonic acid
CID 71369970
(3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]hexane-2,4-diol
CID 131849424
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
(2R)-1-(4-methylphenyl)butan-2-ol
CID 39235998
(2S)-1-(4-methylphenyl)butan-2-ol
CID 39236000
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776
2-(4-methylphenyl)sulfonyl-N-pentan-3-ylacetamide
CID 17309471

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonothioylbutan-2-ol?
The IUPAC name of 1-(4-methylphenyl)sulfonothioylbutan-2-ol (CID 90470795) is 1-(4-methylphenyl)sulfonothioylbutan-2-ol.
What is the SMILES notation for 1-(4-methylphenyl)sulfonothioylbutan-2-ol?
The canonical SMILES for 1-(4-methylphenyl)sulfonothioylbutan-2-ol is CCC(O)CS(=O)(=S)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonothioylbutan-2-ol?
The InChIKey is KYPZPMVQOKYOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S2/c1-3-10(12)8-15(13,14)11-6-4-9(2)5-7-11/h4-7,10,12H,3,8H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfonothioylbutan-2-ol?
1-(4-methylphenyl)sulfonothioylbutan-2-ol has a molecular weight of 244.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonothioylbutan-2-ol is sourced from PubChem (CID 90470795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).