2-chloro-2-methyl-3-phenylsulfanylpropanoic acid

C10H11ClO2S — CID 13403526

IUPAC2-chloro-2-methyl-3-phenylsulfanylpropanoic acid
SMILESCC(Cl)(CSc1ccccc1)C(=O)O
InChIInChI=1S/C10H11ClO2S/c1-10(11,9(12)13)7-14-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13)
InChIKeyPNBCMBRGYTUKSU-UHFFFAOYSA-N
MW230.72 g/mol
LogP2.86
Rot. Bonds4

About 2-chloro-2-methyl-3-phenylsulfanylpropanoic acid

2-chloro-2-methyl-3-phenylsulfanylpropanoic acid (PubChem CID 13403526) has the molecular formula C10H11ClO2S and a molecular weight of 230.72 g/mol. Its IUPAC name is 2-chloro-2-methyl-3-phenylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-chloro-2-methyl-3-phenylsulfanylpropanoic acid
PubChem CID13403526
Molecular FormulaC10H11ClO2S
Molecular Weight230.72 g/mol
Exact Mass230.02
IUPAC Name2-chloro-2-methyl-3-phenylsulfanylpropanoic acid
SMILESCC(Cl)(CSc1ccccc1)C(=O)O
InChIInChI=1S/C10H11ClO2S/c1-10(11,9(12)13)7-14-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13)
InChIKeyPNBCMBRGYTUKSU-UHFFFAOYSA-N
XLogP2.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-2-methyl-3-phenylsulfanylpropanoic 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-chloro-2-methyl-N-phenyl-3-phenylsulfanylpropanamide
CID 40544089
(2S)-2-phenyl-1-phenylsulfanylpropan-2-ol
CID 138965294
2,2-dimethyl-3-phenylsulfanylpropanal
CID 15645098
N-ethyl-2-methyl-N-phenylsulfanylpropan-2-amine;2,2,2-trichloroacetic acid
CID 174938121
3-(phenylsulfanylmethyl)pentan-3-ol
CID 115919348
ethane;3-methyl-4-phenylsulfanyl-3-(phenylsulfanylmethyl)butan-1-ol
CID 143258687
2-amino-3-(3-chlorophenyl)sulfanyl-2-methylpropanoic acid
CID 62647550
2-methyl-2-[methyl(2-phenylsulfanylethyl)amino]propanoic acid
CID 79228537
2,2-dimethyl-4-phenylsulfanylbutanamide
CID 142130509
3,3-dimethyl-4-phenylsulfanylbutan-1-amine
CID 115026624
3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43467436
1,2,2-trichloropropylsulfanylbenzene
CID 13419822

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-methyl-3-phenylsulfanylpropanoic acid?
The IUPAC name of 2-chloro-2-methyl-3-phenylsulfanylpropanoic acid (CID 13403526) is 2-chloro-2-methyl-3-phenylsulfanylpropanoic acid.
What is the SMILES notation for 2-chloro-2-methyl-3-phenylsulfanylpropanoic acid?
The canonical SMILES for 2-chloro-2-methyl-3-phenylsulfanylpropanoic acid is CC(Cl)(CSc1ccccc1)C(=O)O.
What is the InChIKey of 2-chloro-2-methyl-3-phenylsulfanylpropanoic acid?
The InChIKey is PNBCMBRGYTUKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2S/c1-10(11,9(12)13)7-14-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13).
What are the key properties of 2-chloro-2-methyl-3-phenylsulfanylpropanoic acid?
2-chloro-2-methyl-3-phenylsulfanylpropanoic acid has a molecular weight of 230.72 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-methyl-3-phenylsulfanylpropanoic acid is sourced from PubChem (CID 13403526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).