(1S,2S)-3-methyl-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol

C8H12O2S — CID 11182901

IUPAC(1S,2S)-3-methyl-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol
SMILESCSC1=CC=C(C)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H12O2S/c1-5-3-4-6(11-2)8(10)7(5)9/h3-4,7-10H,1-2H3/t7-,8+/m0/s1
InChIKeyQZIIOPQRLXGIBJ-JGVFFNPUSA-N
MW172.25 g/mol
LogP0.92
Rot. Bonds1

About (1S,2S)-3-methyl-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol

(1S,2S)-3-methyl-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol (PubChem CID 11182901) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is (1S,2S)-3-methyl-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-3-methyl-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol
PubChem CID11182901
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name(1S,2S)-3-methyl-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol
SMILESCSC1=CC=C(C)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H12O2S/c1-5-3-4-6(11-2)8(10)7(5)9/h3-4,7-10H,1-2H3/t7-,8+/m0/s1
InChIKeyQZIIOPQRLXGIBJ-JGVFFNPUSA-N
XLogP0.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
cis-1,2-Dihydroxy-3,4-dimethylcyclohexa-3,5-diene
CID 129733577
(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)-3-(Methylthio)-3,5-cyclohexadiene-1,2-diol
CID 14924919
(1S,2S)-3-(Methylsulfanyl)cyclohex-3-ene-1,2-diol
CID 71402876
(1S,2R)-3-ethenyl-5-methylcyclohexa-3,5-diene-1,2-diol
CID 102350797
(1S,2R)-3-[(E)-prop-1-enyl]cyclohexa-3,5-diene-1,2-diol
CID 102350800
(1R,2S)-3,6-dimethylcyclohexa-3,5-diene-1,2-diol
CID 10219475
3,4-Dimethylcyclohexa-3,5-diene-1,2-diol
CID 20386157

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-3-methyl-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2S)-3-methyl-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol (CID 11182901) is (1S,2S)-3-methyl-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2S)-3-methyl-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2S)-3-methyl-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol is CSC1=CC=C(C)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2S)-3-methyl-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol?
The InChIKey is QZIIOPQRLXGIBJ-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H12O2S/c1-5-3-4-6(11-2)8(10)7(5)9/h3-4,7-10H,1-2H3/t7-,8+/m0/s1.
What are the key properties of (1S,2S)-3-methyl-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol?
(1S,2S)-3-methyl-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol has a molecular weight of 172.25 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-3-methyl-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 11182901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).