(1S,2S)-3-methylsulfinylcyclohexa-3,5-diene-1,2-diol

C7H10O3S — CID 23248301

IUPAC(1S,2S)-3-methylsulfinylcyclohexa-3,5-diene-1,2-diol
SMILESCS(=O)C1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C7H10O3S/c1-11(10)6-4-2-3-5(8)7(6)9/h2-5,7-9H,1H3/t5-,7-,11?/m0/s1
InChIKeyPAICBCOQAGKFGZ-CQBAUPLWSA-N
MW174.22 g/mol
LogP-0.46
Rot. Bonds1

About (1S,2S)-3-methylsulfinylcyclohexa-3,5-diene-1,2-diol

(1S,2S)-3-methylsulfinylcyclohexa-3,5-diene-1,2-diol (PubChem CID 23248301) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is (1S,2S)-3-methylsulfinylcyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-3-methylsulfinylcyclohexa-3,5-diene-1,2-diol
PubChem CID23248301
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC Name(1S,2S)-3-methylsulfinylcyclohexa-3,5-diene-1,2-diol
SMILESCS(=O)C1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C7H10O3S/c1-11(10)6-4-2-3-5(8)7(6)9/h2-5,7-9H,1H3/t5-,7-,11?/m0/s1
InChIKeyPAICBCOQAGKFGZ-CQBAUPLWSA-N
XLogP-0.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2S)-3-methylsulfinylcyclohexa-3,5-diene-1,2-diol 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

(1S,2S)-4-bromo-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol
CID 11345400
(1S,2S)-4-fluoro-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol
CID 11148033
cis-(1S,2R)-3-(R-methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol
CID 11769286
(1S,2R)-3-fluoro-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol
CID 11206086
(1R,2S)-3-fluoro-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol
CID 11298269
(1S,2S)-4-iodo-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol
CID 11346633
(1S,2S)-3-(Methylthio)-3,5-cyclohexadiene-1,2-diol
CID 14924919
4-(3,4,4-Trihydroxycyclohexa-1,5-dien-1-yl)sulfinylcyclohexa-3,5-diene-1,1,2-triol
CID 67820682
6-Methoxy-1-methylsulfonylcyclohexa-2,4-dien-1-ol
CID 141314963
1-(1,6-Dihydroxycyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,2-diol
CID 158137353
[(5S,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]-ethenyl-methyliodanuidylsulfanium
CID 163528834
Methyl 6-hydroxycyclohexa-2,4-diene-1-sulfinate
CID 166697784

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-3-methylsulfinylcyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2S)-3-methylsulfinylcyclohexa-3,5-diene-1,2-diol (CID 23248301) is (1S,2S)-3-methylsulfinylcyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2S)-3-methylsulfinylcyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2S)-3-methylsulfinylcyclohexa-3,5-diene-1,2-diol is CS(=O)C1=CC=C[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2S)-3-methylsulfinylcyclohexa-3,5-diene-1,2-diol?
The InChIKey is PAICBCOQAGKFGZ-CQBAUPLWSA-N. The full InChI is InChI=1S/C7H10O3S/c1-11(10)6-4-2-3-5(8)7(6)9/h2-5,7-9H,1H3/t5-,7-,11?/m0/s1.
What are the key properties of (1S,2S)-3-methylsulfinylcyclohexa-3,5-diene-1,2-diol?
(1S,2S)-3-methylsulfinylcyclohexa-3,5-diene-1,2-diol has a molecular weight of 174.22 g/mol, XLogP of -0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-3-methylsulfinylcyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 23248301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).