3-(3,5-dimethylcyclohexyl)sulfanyl-2-methylpropanoic acid

C12H22O2S — CID 64914091

IUPAC3-(3,5-dimethylcyclohexyl)sulfanyl-2-methylpropanoic acid
SMILESCC1CC(C)CC(SCC(C)C(=O)O)C1
InChIInChI=1S/C12H22O2S/c1-8-4-9(2)6-11(5-8)15-7-10(3)12(13)14/h8-11H,4-7H2,1-3H3,(H,13,14)
InChIKeyYXLRAYNYSZYWPF-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.27
Rot. Bonds4

About 3-(3,5-dimethylcyclohexyl)sulfanyl-2-methylpropanoic acid

3-(3,5-dimethylcyclohexyl)sulfanyl-2-methylpropanoic acid (PubChem CID 64914091) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 3-(3,5-dimethylcyclohexyl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethylcyclohexyl)sulfanyl-2-methylpropanoic acid
PubChem CID64914091
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name3-(3,5-dimethylcyclohexyl)sulfanyl-2-methylpropanoic acid
SMILESCC1CC(C)CC(SCC(C)C(=O)O)C1
InChIInChI=1S/C12H22O2S/c1-8-4-9(2)6-11(5-8)15-7-10(3)12(13)14/h8-11H,4-7H2,1-3H3,(H,13,14)
InChIKeyYXLRAYNYSZYWPF-UHFFFAOYSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3,5-dimethylcyclohexyl)sulfanyl-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-3-(3,5-dimethylcyclohexyl)sulfanylpropanoic acid
CID 64736894
2-(3,5-dimethylcyclohexyl)sulfanylbutanoic acid
CID 105353106
2-acetamido-3-(4-methylcyclohexyl)sulfanylpropanoic acid
CID 64748705
3-cyclopentylsulfanyl-2-(propan-2-ylamino)propanoic acid
CID 63115875
(2R)-2-acetamido-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid
CID 107774621
2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 64915687
2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 64916699
(2S)-2-amino-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid
CID 107773518
N'-hydroxy-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanimidamide
CID 76948535
methyl 2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate
CID 62722999
(2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid
CID 88779681
2-(2,4,6-trimethylcyclohexyl)propanoic acid
CID 54402316

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylcyclohexyl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-(3,5-dimethylcyclohexyl)sulfanyl-2-methylpropanoic acid (CID 64914091) is 3-(3,5-dimethylcyclohexyl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-(3,5-dimethylcyclohexyl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-(3,5-dimethylcyclohexyl)sulfanyl-2-methylpropanoic acid is CC1CC(C)CC(SCC(C)C(=O)O)C1.
What is the InChIKey of 3-(3,5-dimethylcyclohexyl)sulfanyl-2-methylpropanoic acid?
The InChIKey is YXLRAYNYSZYWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-8-4-9(2)6-11(5-8)15-7-10(3)12(13)14/h8-11H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 3-(3,5-dimethylcyclohexyl)sulfanyl-2-methylpropanoic acid?
3-(3,5-dimethylcyclohexyl)sulfanyl-2-methylpropanoic acid has a molecular weight of 230.37 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylcyclohexyl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 64914091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).