2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methylcyclohexane-1-carboxylic acid

C12H22O3S — CID 66104555

IUPAC2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methylcyclohexane-1-carboxylic acid
SMILESCC(CO)CSC1CC(C)CCC1C(=O)O
InChIInChI=1S/C12H22O3S/c1-8-3-4-10(12(14)15)11(5-8)16-7-9(2)6-13/h8-11,13H,3-7H2,1-2H3,(H,14,15)
InChIKeyOUIZLRSOFOTUNU-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.24
Rot. Bonds5

About 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methylcyclohexane-1-carboxylic acid

2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methylcyclohexane-1-carboxylic acid (PubChem CID 66104555) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methylcyclohexane-1-carboxylic acid
PubChem CID66104555
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methylcyclohexane-1-carboxylic acid
SMILESCC(CO)CSC1CC(C)CCC1C(=O)O
InChIInChI=1S/C12H22O3S/c1-8-3-4-10(12(14)15)11(5-8)16-7-9(2)6-13/h8-11,13H,3-7H2,1-2H3,(H,14,15)
InChIKeyOUIZLRSOFOTUNU-UHFFFAOYSA-N
XLogP2.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methylcyclohexane-1-carboxylic acid (CID 66104555) is 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methylcyclohexane-1-carboxylic acid is CC(CO)CSC1CC(C)CCC1C(=O)O.
What is the InChIKey of 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is OUIZLRSOFOTUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-8-3-4-10(12(14)15)11(5-8)16-7-9(2)6-13/h8-11,13H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methylcyclohexane-1-carboxylic acid?
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 246.37 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 66104555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).