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

C7H9ClO2S — CID 11194865

IUPAC(1R,2S)-3-chloro-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol
SMILESCSC1=CC=C(Cl)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H9ClO2S/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3,6-7,9-10H,1H3/t6-,7+/m1/s1
InChIKeyCASGZDAAFMMPDY-RQJHMYQMSA-N
MW192.67 g/mol
LogP1.09
Rot. Bonds1

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

(1R,2S)-3-chloro-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol (PubChem CID 11194865) has the molecular formula C7H9ClO2S and a molecular weight of 192.67 g/mol. Its IUPAC name is (1R,2S)-3-chloro-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-3-chloro-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol
PubChem CID11194865
Molecular FormulaC7H9ClO2S
Molecular Weight192.67 g/mol
Exact Mass192.00
IUPAC Name(1R,2S)-3-chloro-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol
SMILESCSC1=CC=C(Cl)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H9ClO2S/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3,6-7,9-10H,1H3/t6-,7+/m1/s1
InChIKeyCASGZDAAFMMPDY-RQJHMYQMSA-N
XLogP1.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.67
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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)-3-(Methylthio)-3,5-cyclohexadiene-1,2-diol
CID 14924919
2,5-Dichloro-1-methylsulfanylcyclohexa-2,4-dien-1-ol
CID 154352406
(1S,2R)-3-chloro-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol
CID 11286993
(1S,2S)-4-chloro-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol
CID 11435465
3-Methylsulfanylcyclohexa-3,5-diene-1,2-diol
CID 71342465

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-3-chloro-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1R,2S)-3-chloro-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol (CID 11194865) is (1R,2S)-3-chloro-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1R,2S)-3-chloro-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1R,2S)-3-chloro-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol is CSC1=CC=C(Cl)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S)-3-chloro-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol?
The InChIKey is CASGZDAAFMMPDY-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H9ClO2S/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3,6-7,9-10H,1H3/t6-,7+/m1/s1.
What are the key properties of (1R,2S)-3-chloro-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol?
(1R,2S)-3-chloro-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol has a molecular weight of 192.67 g/mol, XLogP of 1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-3-chloro-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 11194865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).