4-methyl-2-(2-methylpropylsulfanyl)cyclohexane-1-carboxylic acid

C12H22O2S — CID 63098596

IUPAC4-methyl-2-(2-methylpropylsulfanyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CSC1CC(C)CCC1C(=O)O
InChIInChI=1S/C12H22O2S/c1-8(2)7-15-11-6-9(3)4-5-10(11)12(13)14/h8-11H,4-7H2,1-3H3,(H,13,14)
InChIKeyKSZQVZFSGKNUBM-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.27
Rot. Bonds4

About 4-methyl-2-(2-methylpropylsulfanyl)cyclohexane-1-carboxylic acid

4-methyl-2-(2-methylpropylsulfanyl)cyclohexane-1-carboxylic acid (PubChem CID 63098596) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 4-methyl-2-(2-methylpropylsulfanyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(2-methylpropylsulfanyl)cyclohexane-1-carboxylic acid
PubChem CID63098596
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name4-methyl-2-(2-methylpropylsulfanyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CSC1CC(C)CCC1C(=O)O
InChIInChI=1S/C12H22O2S/c1-8(2)7-15-11-6-9(3)4-5-10(11)12(13)14/h8-11H,4-7H2,1-3H3,(H,13,14)
InChIKeyKSZQVZFSGKNUBM-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

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Related Compounds

2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methylcyclohexane-1-carboxylic acid
CID 66104555
2-(4-hydroxybutan-2-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid
CID 66137766
2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetic acid
CID 170995164
5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66645461
4-methyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexane-1-carboxylic acid
CID 63529806
4-tert-butyl-2-(3-methylbutylsulfanyl)cyclohexane-1-carboxylic acid
CID 107760845
(1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid
CID 92643804
2-(3-methylbutylsulfanyl)cyclopentane-1-carboxylic acid
CID 107760861
(1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxylic acid
CID 7375874
2-(1-aminopropan-2-ylsulfanyl)cyclobutane-1-carboxylic acid
CID 80997344
4-methyl-2-(3-methylbutan-2-yl)cyclohexane-1-carboxylic acid
CID 130663279
bis(2,6-dimethylheptan-4-yl) 4-methylcyclohexane-1,2-dicarboxylate
CID 69474989

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methylpropylsulfanyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-2-(2-methylpropylsulfanyl)cyclohexane-1-carboxylic acid (CID 63098596) is 4-methyl-2-(2-methylpropylsulfanyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(2-methylpropylsulfanyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-2-(2-methylpropylsulfanyl)cyclohexane-1-carboxylic acid is CC(C)CSC1CC(C)CCC1C(=O)O.
What is the InChIKey of 4-methyl-2-(2-methylpropylsulfanyl)cyclohexane-1-carboxylic acid?
The InChIKey is KSZQVZFSGKNUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-8(2)7-15-11-6-9(3)4-5-10(11)12(13)14/h8-11H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 4-methyl-2-(2-methylpropylsulfanyl)cyclohexane-1-carboxylic acid?
4-methyl-2-(2-methylpropylsulfanyl)cyclohexane-1-carboxylic 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 4-methyl-2-(2-methylpropylsulfanyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63098596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).