(2S)-2-benzyl-3-sulfanylpropanoic acid

C10H12O2S — CID 5287850

IUPAC(2S)-2-benzyl-3-sulfanylpropanoic acid
SMILESO=C(O)[C@@H](CS)Cc1ccccc1
InChIInChI=1S/C10H12O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,11,12)/t9-/m1/s1
InChIKeyZUEBVBPVXLQMQR-SECBINFHSA-N
MW196.27 g/mol
LogP1.86
Rot. Bonds4

About (2S)-2-benzyl-3-sulfanylpropanoic acid

(2S)-2-benzyl-3-sulfanylpropanoic acid (PubChem CID 5287850) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is (2S)-2-benzyl-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-3-sulfanylpropanoic acid
PubChem CID5287850
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name(2S)-2-benzyl-3-sulfanylpropanoic acid
SMILESO=C(O)[C@@H](CS)Cc1ccccc1
InChIInChI=1S/C10H12O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,11,12)/t9-/m1/s1
InChIKeyZUEBVBPVXLQMQR-SECBINFHSA-N
XLogP1.86
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-sulfanylpropanoic acid?
The IUPAC name of (2S)-2-benzyl-3-sulfanylpropanoic acid (CID 5287850) is (2S)-2-benzyl-3-sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-benzyl-3-sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-benzyl-3-sulfanylpropanoic acid is O=C(O)[C@@H](CS)Cc1ccccc1.
What is the InChIKey of (2S)-2-benzyl-3-sulfanylpropanoic acid?
The InChIKey is ZUEBVBPVXLQMQR-SECBINFHSA-N. The full InChI is InChI=1S/C10H12O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,11,12)/t9-/m1/s1.
What are the key properties of (2S)-2-benzyl-3-sulfanylpropanoic acid?
(2S)-2-benzyl-3-sulfanylpropanoic acid has a molecular weight of 196.27 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-sulfanylpropanoic acid is sourced from PubChem (CID 5287850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).