(1S,2S)-3-methylsulfanylcyclohex-3-ene-1,2-diol

C7H12O2S — CID 71402876

IUPAC(1S,2S)-3-methylsulfanylcyclohex-3-ene-1,2-diol
SMILESCSC1=CCC[C@H](O)[C@@H]1O
InChIInChI=1S/C7H12O2S/c1-10-6-4-2-3-5(8)7(6)9/h4-5,7-9H,2-3H2,1H3/t5-,7-/m0/s1
InChIKeyRRAUCJHHJIEYIY-FSPLSTOPSA-N
MW160.24 g/mol
LogP0.75
Rot. Bonds1

About (1S,2S)-3-methylsulfanylcyclohex-3-ene-1,2-diol

(1S,2S)-3-methylsulfanylcyclohex-3-ene-1,2-diol (PubChem CID 71402876) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is (1S,2S)-3-methylsulfanylcyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-3-methylsulfanylcyclohex-3-ene-1,2-diol
PubChem CID71402876
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name(1S,2S)-3-methylsulfanylcyclohex-3-ene-1,2-diol
SMILESCSC1=CCC[C@H](O)[C@@H]1O
InChIInChI=1S/C7H12O2S/c1-10-6-4-2-3-5(8)7(6)9/h4-5,7-9H,2-3H2,1H3/t5-,7-/m0/s1
InChIKeyRRAUCJHHJIEYIY-FSPLSTOPSA-N
XLogP0.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-3-methylsulfanylcyclohex-3-ene-1,2-diol?
The IUPAC name of (1S,2S)-3-methylsulfanylcyclohex-3-ene-1,2-diol (CID 71402876) is (1S,2S)-3-methylsulfanylcyclohex-3-ene-1,2-diol.
What is the SMILES notation for (1S,2S)-3-methylsulfanylcyclohex-3-ene-1,2-diol?
The canonical SMILES for (1S,2S)-3-methylsulfanylcyclohex-3-ene-1,2-diol is CSC1=CCC[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2S)-3-methylsulfanylcyclohex-3-ene-1,2-diol?
The InChIKey is RRAUCJHHJIEYIY-FSPLSTOPSA-N. The full InChI is InChI=1S/C7H12O2S/c1-10-6-4-2-3-5(8)7(6)9/h4-5,7-9H,2-3H2,1H3/t5-,7-/m0/s1.
What are the key properties of (1S,2S)-3-methylsulfanylcyclohex-3-ene-1,2-diol?
(1S,2S)-3-methylsulfanylcyclohex-3-ene-1,2-diol has a molecular weight of 160.24 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-3-methylsulfanylcyclohex-3-ene-1,2-diol is sourced from PubChem (CID 71402876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).