2-(benzylsulfanylmethyl)butanoic acid

C12H16O2S — CID 57071820

IUPAC2-(benzylsulfanylmethyl)butanoic acid
SMILESCCC(CSCc1ccccc1)C(=O)O
InChIInChI=1S/C12H16O2S/c1-2-11(12(13)14)9-15-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,13,14)
InChIKeyIEWPLXMLLOFORA-UHFFFAOYSA-N
MW224.33 g/mol
LogP3.03
Rot. Bonds6

About 2-(benzylsulfanylmethyl)butanoic acid

2-(benzylsulfanylmethyl)butanoic acid (PubChem CID 57071820) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is 2-(benzylsulfanylmethyl)butanoic acid.

Molecular Properties

Compound Name2-(benzylsulfanylmethyl)butanoic acid
PubChem CID57071820
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name2-(benzylsulfanylmethyl)butanoic acid
SMILESCCC(CSCc1ccccc1)C(=O)O
InChIInChI=1S/C12H16O2S/c1-2-11(12(13)14)9-15-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,13,14)
InChIKeyIEWPLXMLLOFORA-UHFFFAOYSA-N
XLogP3.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(benzylsulfanylmethyl)butanoic 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

2-(benzylsulfanylmethyl)-5-phenylpentanoic acid
CID 18533017
(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114
3-benzylsulfanyl-2-methoxypropanoic acid
CID 19767847
2-benzyl-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
CID 22080518
2-[(4-methylphenyl)methylsulfanylmethyl]butanedioic acid
CID 102585868
2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
2-benzyl-3-(3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)sulfanylpropanoic acid
CID 22080608
2-azido-3-benzylsulfanylpropanoic acid
CID 123696445
methyl 4-(benzylsulfanylmethyl)hexanoate
CID 57000248
CID 163877038
CID 163877038
2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid
CID 105345065
2-(2-benzylsulfanylethylamino)propanoic acid
CID 46706960

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfanylmethyl)butanoic acid?
The IUPAC name of 2-(benzylsulfanylmethyl)butanoic acid (CID 57071820) is 2-(benzylsulfanylmethyl)butanoic acid.
What is the SMILES notation for 2-(benzylsulfanylmethyl)butanoic acid?
The canonical SMILES for 2-(benzylsulfanylmethyl)butanoic acid is CCC(CSCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzylsulfanylmethyl)butanoic acid?
The InChIKey is IEWPLXMLLOFORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-2-11(12(13)14)9-15-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,13,14).
What are the key properties of 2-(benzylsulfanylmethyl)butanoic acid?
2-(benzylsulfanylmethyl)butanoic acid has a molecular weight of 224.33 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfanylmethyl)butanoic acid is sourced from PubChem (CID 57071820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).