2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid

C12H16O3S — CID 60884545

IUPAC2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid
SMILESCC(O)CSC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H16O3S/c1-9(13)8-16-11(12(14)15)7-10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3,(H,14,15)
InChIKeyYJKZWRSDONIAQY-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.80
Rot. Bonds6

About 2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid

2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid (PubChem CID 60884545) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid
PubChem CID60884545
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid
SMILESCC(O)CSC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H16O3S/c1-9(13)8-16-11(12(14)15)7-10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3,(H,14,15)
InChIKeyYJKZWRSDONIAQY-UHFFFAOYSA-N
XLogP1.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic 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-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid
CID 60793469
2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid
CID 60883933
2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid
CID 60922642
2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid
CID 81093047
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
(2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid
CID 93324649
oxalic acid;1-phenylpropan-2-ol
CID 162336088
2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid
CID 104646827
2-deuterio-2-methyl-3-phenylpropanoic acid
CID 164888820
2-(4-cyano-4-methylpentyl)sulfanyl-3-phenylpropanoic acid
CID 65256453
2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid
CID 114280185
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid?
The IUPAC name of 2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid (CID 60884545) is 2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid is CC(O)CSC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid?
The InChIKey is YJKZWRSDONIAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-9(13)8-16-11(12(14)15)7-10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3,(H,14,15).
What are the key properties of 2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid?
2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid has a molecular weight of 240.32 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid is sourced from PubChem (CID 60884545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).