2-methyl-3-phenyl-2-sulfanylpropanoic acid

C10H12O2S — CID 19690137

IUPAC2-methyl-3-phenyl-2-sulfanylpropanoic acid
SMILESCC(S)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H12O2S/c1-10(13,9(11)12)7-8-5-3-2-4-6-8/h2-6,13H,7H2,1H3,(H,11,12)
InChIKeyDJDJOEJUIYVBLI-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.00
Rot. Bonds3

About 2-methyl-3-phenyl-2-sulfanylpropanoic acid

2-methyl-3-phenyl-2-sulfanylpropanoic acid (PubChem CID 19690137) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-methyl-3-phenyl-2-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-phenyl-2-sulfanylpropanoic acid
PubChem CID19690137
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-methyl-3-phenyl-2-sulfanylpropanoic acid
SMILESCC(S)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H12O2S/c1-10(13,9(11)12)7-8-5-3-2-4-6-8/h2-6,13H,7H2,1H3,(H,11,12)
InChIKeyDJDJOEJUIYVBLI-UHFFFAOYSA-N
XLogP2.00
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-3-phenyl-2-sulfanylpropanoic 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

(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
2-dimethylsilyl-2-methyl-3-phenylpropanoic acid
CID 150192897
(2S)-2-(hydroxyamino)-2-methyl-3-phenylpropanoic acid
CID 88787436
(2S)-2-benzyl-2-methylbut-3-enoic acid
CID 93234010
2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
CID 114992406
(2S)-2-methyl-2-(methylamino)-3-phenylpropanoic acid;hydrochloride
CID 66988599
4-methyl-2-[(2-methyl-3-phenyl-2-sulfanylpropanoyl)amino]pentanoic acid
CID 22144169
2,2-dimethylpropylbenzene;methanol
CID 157125736
2,2-difluoro-3-phenylpropanoic acid
CID 69365338
2-acetylsulfanyl-2-methyl-3-phenylpropanoic acid
CID 19764761
(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
CID 11389739
2-methyl-1-phenylpropan-2-amine;sulfuric acid
CID 174984746

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenyl-2-sulfanylpropanoic acid?
The IUPAC name of 2-methyl-3-phenyl-2-sulfanylpropanoic acid (CID 19690137) is 2-methyl-3-phenyl-2-sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-3-phenyl-2-sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-3-phenyl-2-sulfanylpropanoic acid is CC(S)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-3-phenyl-2-sulfanylpropanoic acid?
The InChIKey is DJDJOEJUIYVBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-10(13,9(11)12)7-8-5-3-2-4-6-8/h2-6,13H,7H2,1H3,(H,11,12).
What are the key properties of 2-methyl-3-phenyl-2-sulfanylpropanoic acid?
2-methyl-3-phenyl-2-sulfanylpropanoic acid has a molecular weight of 196.27 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenyl-2-sulfanylpropanoic acid is sourced from PubChem (CID 19690137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).