(1R,2R,6S)-3-methyl-6-(3-propylsulfanylprop-1-en-2-yl)cyclohex-3-ene-1,2-diol

C13H22O2S — CID 71525225

IUPAC(1R,2R,6S)-3-methyl-6-(3-propylsulfanylprop-1-en-2-yl)cyclohex-3-ene-1,2-diol
SMILESC=C(CSCCC)[C@@H]1CC=C(C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H22O2S/c1-4-7-16-8-10(3)11-6-5-9(2)12(14)13(11)15/h5,11-15H,3-4,6-8H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyNGTKTKUQVWZEJL-YNEHKIRRSA-N
MW242.38 g/mol
LogP2.37
Rot. Bonds5

About (1R,2R,6S)-3-methyl-6-(3-propylsulfanylprop-1-en-2-yl)cyclohex-3-ene-1,2-diol

(1R,2R,6S)-3-methyl-6-(3-propylsulfanylprop-1-en-2-yl)cyclohex-3-ene-1,2-diol (PubChem CID 71525225) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is (1R,2R,6S)-3-methyl-6-(3-propylsulfanylprop-1-en-2-yl)cyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name(1R,2R,6S)-3-methyl-6-(3-propylsulfanylprop-1-en-2-yl)cyclohex-3-ene-1,2-diol
PubChem CID71525225
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name(1R,2R,6S)-3-methyl-6-(3-propylsulfanylprop-1-en-2-yl)cyclohex-3-ene-1,2-diol
SMILESC=C(CSCCC)[C@@H]1CC=C(C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H22O2S/c1-4-7-16-8-10(3)11-6-5-9(2)12(14)13(11)15/h5,11-15H,3-4,6-8H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyNGTKTKUQVWZEJL-YNEHKIRRSA-N
XLogP2.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S)-3-methyl-6-(3-propylsulfanylprop-1-en-2-yl)cyclohex-3-ene-1,2-diol?
The IUPAC name of (1R,2R,6S)-3-methyl-6-(3-propylsulfanylprop-1-en-2-yl)cyclohex-3-ene-1,2-diol (CID 71525225) is (1R,2R,6S)-3-methyl-6-(3-propylsulfanylprop-1-en-2-yl)cyclohex-3-ene-1,2-diol.
What is the SMILES notation for (1R,2R,6S)-3-methyl-6-(3-propylsulfanylprop-1-en-2-yl)cyclohex-3-ene-1,2-diol?
The canonical SMILES for (1R,2R,6S)-3-methyl-6-(3-propylsulfanylprop-1-en-2-yl)cyclohex-3-ene-1,2-diol is C=C(CSCCC)[C@@H]1CC=C(C)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2R,6S)-3-methyl-6-(3-propylsulfanylprop-1-en-2-yl)cyclohex-3-ene-1,2-diol?
The InChIKey is NGTKTKUQVWZEJL-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H22O2S/c1-4-7-16-8-10(3)11-6-5-9(2)12(14)13(11)15/h5,11-15H,3-4,6-8H2,1-2H3/t11-,12+,13+/m0/s1.
What are the key properties of (1R,2R,6S)-3-methyl-6-(3-propylsulfanylprop-1-en-2-yl)cyclohex-3-ene-1,2-diol?
(1R,2R,6S)-3-methyl-6-(3-propylsulfanylprop-1-en-2-yl)cyclohex-3-ene-1,2-diol has a molecular weight of 242.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S)-3-methyl-6-(3-propylsulfanylprop-1-en-2-yl)cyclohex-3-ene-1,2-diol is sourced from PubChem (CID 71525225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).