3-methylsulfanylcyclohexa-3,5-diene-1,2-diol

C7H10O2S — CID 71342465

IUPAC3-methylsulfanylcyclohexa-3,5-diene-1,2-diol
SMILESCSC1=CC=CC(O)C1O
InChIInChI=1S/C7H10O2S/c1-10-6-4-2-3-5(8)7(6)9/h2-5,7-9H,1H3
InChIKeyDBLGHEPWIKOYJW-UHFFFAOYSA-N
MW158.22 g/mol
LogP0.52
Rot. Bonds1

About 3-methylsulfanylcyclohexa-3,5-diene-1,2-diol

3-methylsulfanylcyclohexa-3,5-diene-1,2-diol (PubChem CID 71342465) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is 3-methylsulfanylcyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name3-methylsulfanylcyclohexa-3,5-diene-1,2-diol
PubChem CID71342465
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Name3-methylsulfanylcyclohexa-3,5-diene-1,2-diol
SMILESCSC1=CC=CC(O)C1O
InChIInChI=1S/C7H10O2S/c1-10-6-4-2-3-5(8)7(6)9/h2-5,7-9H,1H3
InChIKeyDBLGHEPWIKOYJW-UHFFFAOYSA-N
XLogP0.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-1,2-Dihydroxy-3-methyl-6-methylthiocyclohexa-3,5-diene
CID 11182901
(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,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol
CID 10702344
(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
(1S,2R)-3-bromo-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol
CID 23251844
(1S,2S)-3-(Methylsulfanyl)cyclohex-3-ene-1,2-diol
CID 71402876
1-(Dithiin-3-yl)ethane-1,2-diol
CID 19033994
6-(4-Hydroxypentylsulfanyl)cyclohexa-2,4-dien-1-ol
CID 138723781

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylcyclohexa-3,5-diene-1,2-diol?
The IUPAC name of 3-methylsulfanylcyclohexa-3,5-diene-1,2-diol (CID 71342465) is 3-methylsulfanylcyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for 3-methylsulfanylcyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for 3-methylsulfanylcyclohexa-3,5-diene-1,2-diol is CSC1=CC=CC(O)C1O.
What is the InChIKey of 3-methylsulfanylcyclohexa-3,5-diene-1,2-diol?
The InChIKey is DBLGHEPWIKOYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c1-10-6-4-2-3-5(8)7(6)9/h2-5,7-9H,1H3.
What are the key properties of 3-methylsulfanylcyclohexa-3,5-diene-1,2-diol?
3-methylsulfanylcyclohexa-3,5-diene-1,2-diol has a molecular weight of 158.22 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylcyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 71342465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).