(2S)-2-(4-methylphenyl)sulfanyl-3-phenylpropanoic acid

C16H16O2S — CID 42108978

IUPAC(2S)-2-(4-methylphenyl)sulfanyl-3-phenylpropanoic acid
SMILESCc1ccc(S[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C16H16O2S/c1-12-7-9-14(10-8-12)19-15(16(17)18)11-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,17,18)/t15-/m0/s1
InChIKeyJZLJWNGGZNBHHR-HNNXBMFYSA-N
MW272.37 g/mol
LogP3.78
Rot. Bonds5

About (2S)-2-(4-methylphenyl)sulfanyl-3-phenylpropanoic acid

(2S)-2-(4-methylphenyl)sulfanyl-3-phenylpropanoic acid (PubChem CID 42108978) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is (2S)-2-(4-methylphenyl)sulfanyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-methylphenyl)sulfanyl-3-phenylpropanoic acid
PubChem CID42108978
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name(2S)-2-(4-methylphenyl)sulfanyl-3-phenylpropanoic acid
SMILESCc1ccc(S[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C16H16O2S/c1-12-7-9-14(10-8-12)19-15(16(17)18)11-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,17,18)/t15-/m0/s1
InChIKeyJZLJWNGGZNBHHR-HNNXBMFYSA-N
XLogP3.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylphenyl)sulfanyl-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(4-methylphenyl)sulfanyl-3-phenylpropanoic acid (CID 42108978) is (2S)-2-(4-methylphenyl)sulfanyl-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(4-methylphenyl)sulfanyl-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(4-methylphenyl)sulfanyl-3-phenylpropanoic acid is Cc1ccc(S[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(4-methylphenyl)sulfanyl-3-phenylpropanoic acid?
The InChIKey is JZLJWNGGZNBHHR-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-12-7-9-14(10-8-12)19-15(16(17)18)11-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,17,18)/t15-/m0/s1.
What are the key properties of (2S)-2-(4-methylphenyl)sulfanyl-3-phenylpropanoic acid?
(2S)-2-(4-methylphenyl)sulfanyl-3-phenylpropanoic acid has a molecular weight of 272.37 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylphenyl)sulfanyl-3-phenylpropanoic acid is sourced from PubChem (CID 42108978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).