4-tert-butyl-2-(cyclopentylmethylsulfanyl)cyclohexane-1-carboxylic acid

C17H30O2S — CID 63529989

IUPAC4-tert-butyl-2-(cyclopentylmethylsulfanyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(C(=O)O)C(SCC2CCCC2)C1
InChIInChI=1S/C17H30O2S/c1-17(2,3)13-8-9-14(16(18)19)15(10-13)20-11-12-6-4-5-7-12/h12-15H,4-11H2,1-3H3,(H,18,19)
InChIKeyYUUQSWNMGULIOA-UHFFFAOYSA-N
MW298.49 g/mol
LogP4.83
Rot. Bonds4

About 4-tert-butyl-2-(cyclopentylmethylsulfanyl)cyclohexane-1-carboxylic acid

4-tert-butyl-2-(cyclopentylmethylsulfanyl)cyclohexane-1-carboxylic acid (PubChem CID 63529989) has the molecular formula C17H30O2S and a molecular weight of 298.49 g/mol. Its IUPAC name is 4-tert-butyl-2-(cyclopentylmethylsulfanyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(cyclopentylmethylsulfanyl)cyclohexane-1-carboxylic acid
PubChem CID63529989
Molecular FormulaC17H30O2S
Molecular Weight298.49 g/mol
Exact Mass298.20
IUPAC Name4-tert-butyl-2-(cyclopentylmethylsulfanyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(C(=O)O)C(SCC2CCCC2)C1
InChIInChI=1S/C17H30O2S/c1-17(2,3)13-8-9-14(16(18)19)15(10-13)20-11-12-6-4-5-7-12/h12-15H,4-11H2,1-3H3,(H,18,19)
InChIKeyYUUQSWNMGULIOA-UHFFFAOYSA-N
XLogP4.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.49
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-tert-butyl-2-(cyclopentylmethylsulfanyl)cyclohexane-1-carboxylic 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

4-tert-butyl-2-(3-methylbutylsulfanyl)cyclohexane-1-carboxylic acid
CID 107760845
trans-(1R,3R)-3-tert-butylcyclopentane-1-carboxylic acid
CID 15315966
4-tert-butyl-2-(dimethylamino)cyclohexane-1-carboxylic acid
CID 63068566
2-[(1R,3R)-3-tert-butylcyclohexyl]acetic acid
CID 57180038
2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carboxylic acid
CID 63529485
2-[[(4-tert-butylcyclohexyl)methylamino]methyl]cyclopentane-1-carboxylic acid
CID 104576051
4-tert-butyl-2-(3-methylsulfonylpropyl)cyclohexane-1-carboxylic acid
CID 81020996
2-(4-tert-butylcyclohexyl)acetic acid
CID 4150736
4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylic acid
CID 104575954
[2-(cyclopentylmethylsulfanyl)-4-methylcyclohexyl]methanamine
CID 63119708
4-tert-butyl-2-(oxan-4-yl)cyclohexane-1-carboxylic acid
CID 81021571
2-(2-bicyclo[2.2.1]heptanylmethyl)-4-tert-butylcyclohexane-1-carboxylic acid
CID 81013755

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(cyclopentylmethylsulfanyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(cyclopentylmethylsulfanyl)cyclohexane-1-carboxylic acid (CID 63529989) is 4-tert-butyl-2-(cyclopentylmethylsulfanyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(cyclopentylmethylsulfanyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(cyclopentylmethylsulfanyl)cyclohexane-1-carboxylic acid is CC(C)(C)C1CCC(C(=O)O)C(SCC2CCCC2)C1.
What is the InChIKey of 4-tert-butyl-2-(cyclopentylmethylsulfanyl)cyclohexane-1-carboxylic acid?
The InChIKey is YUUQSWNMGULIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2S/c1-17(2,3)13-8-9-14(16(18)19)15(10-13)20-11-12-6-4-5-7-12/h12-15H,4-11H2,1-3H3,(H,18,19).
What are the key properties of 4-tert-butyl-2-(cyclopentylmethylsulfanyl)cyclohexane-1-carboxylic acid?
4-tert-butyl-2-(cyclopentylmethylsulfanyl)cyclohexane-1-carboxylic acid has a molecular weight of 298.49 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(cyclopentylmethylsulfanyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63529989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).