3-(2-methyl-3-sulfanylbutan-2-yl)benzoic acid

C12H16O2S — CID 115034640

IUPAC3-(2-methyl-3-sulfanylbutan-2-yl)benzoic acid
SMILESCC(S)C(C)(C)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H16O2S/c1-8(15)12(2,3)10-6-4-5-9(7-10)11(13)14/h4-8,15H,1-3H3,(H,13,14)
InChIKeyCIKWJYKNOTUIOP-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.98
Rot. Bonds3

About 3-(2-methyl-3-sulfanylbutan-2-yl)benzoic acid

3-(2-methyl-3-sulfanylbutan-2-yl)benzoic acid (PubChem CID 115034640) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 3-(2-methyl-3-sulfanylbutan-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-methyl-3-sulfanylbutan-2-yl)benzoic acid
PubChem CID115034640
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name3-(2-methyl-3-sulfanylbutan-2-yl)benzoic acid
SMILESCC(S)C(C)(C)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H16O2S/c1-8(15)12(2,3)10-6-4-5-9(7-10)11(13)14/h4-8,15H,1-3H3,(H,13,14)
InChIKeyCIKWJYKNOTUIOP-UHFFFAOYSA-N
XLogP2.98
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxy-3-methylbutan-2-yl)benzoic acid
CID 115025774
3-(2-carboxypropan-2-yl)benzoic acid
CID 19965411
3-(1,1-difluoro-2-methylpropyl)benzoic acid
CID 83855998
3-(1-bromo-1-carboxyethyl)benzoic acid
CID 91538615
CID 175726263
CID 175726263
3-[1-(3-tert-butylphenyl)ethyl]benzoic acid
CID 175005930
3-[(2R)-3-methylbutan-2-yl]benzoic acid
CID 167265147
3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid
CID 116989106
3-[2-(3-carboxyphenyl)-1,2-dihydroxy-1,2-diphenylethyl]benzoic acid
CID 102138997
3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid
CID 122030981
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
benzene-1,3-dicarboxylic acid;titanium
CID 87166459

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-sulfanylbutan-2-yl)benzoic acid?
The IUPAC name of 3-(2-methyl-3-sulfanylbutan-2-yl)benzoic acid (CID 115034640) is 3-(2-methyl-3-sulfanylbutan-2-yl)benzoic acid.
What is the SMILES notation for 3-(2-methyl-3-sulfanylbutan-2-yl)benzoic acid?
The canonical SMILES for 3-(2-methyl-3-sulfanylbutan-2-yl)benzoic acid is CC(S)C(C)(C)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-methyl-3-sulfanylbutan-2-yl)benzoic acid?
The InChIKey is CIKWJYKNOTUIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-8(15)12(2,3)10-6-4-5-9(7-10)11(13)14/h4-8,15H,1-3H3,(H,13,14).
What are the key properties of 3-(2-methyl-3-sulfanylbutan-2-yl)benzoic acid?
3-(2-methyl-3-sulfanylbutan-2-yl)benzoic acid has a molecular weight of 224.32 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-sulfanylbutan-2-yl)benzoic acid is sourced from PubChem (CID 115034640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).