(2S)-2-methylsulfanyl-3-phenylpropanoic acid

C10H12O2S — CID 6426746

IUPAC(2S)-2-methylsulfanyl-3-phenylpropanoic acid
SMILESCS[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H12O2S/c1-13-9(10(11)12)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,11,12)/t9-/m0/s1
InChIKeyCYAZQTVQDWFWTK-VIFPVBQESA-N
MW196.27 g/mol
LogP2.05
Rot. Bonds4

About (2S)-2-methylsulfanyl-3-phenylpropanoic acid

(2S)-2-methylsulfanyl-3-phenylpropanoic acid (PubChem CID 6426746) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is (2S)-2-methylsulfanyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-methylsulfanyl-3-phenylpropanoic acid
PubChem CID6426746
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name(2S)-2-methylsulfanyl-3-phenylpropanoic acid
SMILESCS[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H12O2S/c1-13-9(10(11)12)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,11,12)/t9-/m0/s1
InChIKeyCYAZQTVQDWFWTK-VIFPVBQESA-N
XLogP2.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid
CID 60884545
(2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid
CID 93324649
2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid
CID 60922642
2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid
CID 60793469
2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid
CID 81093047
(2R)-3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 100530594
3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid
CID 60794909
2-cyclopentylsulfanyl-3-phenylpropanoic acid
CID 54919497
2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid
CID 60883933
3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 133245239
2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid
CID 104646827
(2S,3R)-2,3-dihydroxy-4-phenylbutanoic acid
CID 123932531

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methylsulfanyl-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-methylsulfanyl-3-phenylpropanoic acid (CID 6426746) is (2S)-2-methylsulfanyl-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-methylsulfanyl-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-methylsulfanyl-3-phenylpropanoic acid is CS[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-methylsulfanyl-3-phenylpropanoic acid?
The InChIKey is CYAZQTVQDWFWTK-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12O2S/c1-13-9(10(11)12)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,11,12)/t9-/m0/s1.
What are the key properties of (2S)-2-methylsulfanyl-3-phenylpropanoic acid?
(2S)-2-methylsulfanyl-3-phenylpropanoic acid has a molecular weight of 196.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methylsulfanyl-3-phenylpropanoic acid is sourced from PubChem (CID 6426746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).