(1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol

C8H12O2S — CID 10702344

IUPAC(1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol
SMILESCSCC1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C8H12O2S/c1-11-5-6-3-2-4-7(9)8(6)10/h2-4,7-10H,5H2,1H3/t7-,8+/m0/s1
InChIKeyXLOVAHUVRUZIQW-JGVFFNPUSA-N
MW172.25 g/mol
LogP0.57
Rot. Bonds2

About (1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol

(1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol (PubChem CID 10702344) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is (1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol
PubChem CID10702344
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name(1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol
SMILESCSCC1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C8H12O2S/c1-11-5-6-3-2-4-7(9)8(6)10/h2-4,7-10H,5H2,1H3/t7-,8+/m0/s1
InChIKeyXLOVAHUVRUZIQW-JGVFFNPUSA-N
XLogP0.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.57
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-(1'S,2'S-1'-oxo-1',3'-dithian-2'-yl)cyclohexa-3,5-diene-1,2-diol
CID 10944727
cis-1,2-Dihydroxy-3-methyl-6-methylthiocyclohexa-3,5-diene
CID 11182901
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,2S)-3-(Methylthio)-3,5-cyclohexadiene-1,2-diol
CID 14924919
(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
1,6,7,11-Tetrahydrobenzo[d][1]benzothiepin-11-ol
CID 20232264
3,4-Dimethylcyclohexa-3,5-diene-1,2-diol
CID 20386157
4a,6,10,11-Tetrahydrobenzo[d][1]benzothiepin-11-ol
CID 54471420
5,6-Dimethyl-4,6-bis(methylsulfanyl)cyclohexa-2,4-dien-1-ol
CID 70483330

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol (CID 10702344) is (1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol is CSCC1=CC=C[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol?
The InChIKey is XLOVAHUVRUZIQW-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H12O2S/c1-11-5-6-3-2-4-7(9)8(6)10/h2-4,7-10H,5H2,1H3/t7-,8+/m0/s1.
What are the key properties of (1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol?
(1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol has a molecular weight of 172.25 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 10702344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).