4-(2-methylbutylsulfanyl)benzoic acid

C12H16O2S — CID 62105841

IUPAC4-(2-methylbutylsulfanyl)benzoic acid
SMILESCCC(C)CSc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16O2S/c1-3-9(2)8-15-11-6-4-10(5-7-11)12(13)14/h4-7,9H,3,8H2,1-2H3,(H,13,14)
InChIKeyCCNFJQWDTGRAJA-UHFFFAOYSA-N
MW224.33 g/mol
LogP3.52
Rot. Bonds5

About 4-(2-methylbutylsulfanyl)benzoic acid

4-(2-methylbutylsulfanyl)benzoic acid (PubChem CID 62105841) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is 4-(2-methylbutylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-(2-methylbutylsulfanyl)benzoic acid
PubChem CID62105841
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name4-(2-methylbutylsulfanyl)benzoic acid
SMILESCCC(C)CSc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16O2S/c1-3-9(2)8-15-11-6-4-10(5-7-11)12(13)14/h4-7,9H,3,8H2,1-2H3,(H,13,14)
InChIKeyCCNFJQWDTGRAJA-UHFFFAOYSA-N
XLogP3.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2-methylbutylsulfanyl)benzoic 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-(2-methylpropylsulfanyl)benzoic acid
CID 16793794
4-(2,2-diethoxyethylsulfanyl)benzoic acid
CID 80503201
5-(2-methylbutylsulfanyl)pyridine-2-carboxylic acid
CID 107747326
5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid
CID 107747362
4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylbenzoic acid
CID 60709345
1-[4-(2-ethylbutylsulfanyl)phenyl]ethanone
CID 82925078
4-[1-(2-methylbutoxy)ethyl]benzoic acid
CID 14473442
1-(2-methylbutylsulfanyl)-4-(trifluoromethoxy)benzene
CID 142421289
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
2-methyl-6-(2-methylbutylsulfanyl)pyridine-4-carboxylic acid
CID 107747359
4-(5-methylheptan-2-yloxycarbonyl)benzoic acid
CID 174716947

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutylsulfanyl)benzoic acid?
The IUPAC name of 4-(2-methylbutylsulfanyl)benzoic acid (CID 62105841) is 4-(2-methylbutylsulfanyl)benzoic acid.
What is the SMILES notation for 4-(2-methylbutylsulfanyl)benzoic acid?
The canonical SMILES for 4-(2-methylbutylsulfanyl)benzoic acid is CCC(C)CSc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-methylbutylsulfanyl)benzoic acid?
The InChIKey is CCNFJQWDTGRAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-3-9(2)8-15-11-6-4-10(5-7-11)12(13)14/h4-7,9H,3,8H2,1-2H3,(H,13,14).
What are the key properties of 4-(2-methylbutylsulfanyl)benzoic acid?
4-(2-methylbutylsulfanyl)benzoic acid has a molecular weight of 224.33 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutylsulfanyl)benzoic acid is sourced from PubChem (CID 62105841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).