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

C9H10O2S — CID 10154332

IUPAC(2S)-3-phenyl-2-sulfanylpropanoic acid
SMILESO=C(O)[C@@H](S)Cc1ccccc1
InChIInChI=1S/C9H10O2S/c10-9(11)8(12)6-7-4-2-1-3-5-7/h1-5,8,12H,6H2,(H,10,11)/t8-/m0/s1
InChIKeyHGIOOMCLOWLFTJ-QMMMGPOBSA-N
MW182.24 g/mol
LogP1.61
Rot. Bonds3

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

(2S)-3-phenyl-2-sulfanylpropanoic acid (PubChem CID 10154332) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is (2S)-3-phenyl-2-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-sulfanylpropanoic acid
PubChem CID10154332
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name(2S)-3-phenyl-2-sulfanylpropanoic acid
SMILESO=C(O)[C@@H](S)Cc1ccccc1
InChIInChI=1S/C9H10O2S/c10-9(11)8(12)6-7-4-2-1-3-5-7/h1-5,8,12H,6H2,(H,10,11)/t8-/m0/s1
InChIKeyHGIOOMCLOWLFTJ-QMMMGPOBSA-N
XLogP1.61
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-2-sulfanylpropanethioic S-acid
CID 87523491
(2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid
CID 959252
(2R)-2-iodo-3-phenylpropanoic acid
CID 98007642
N-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide
CID 107031176
(2S)-2-iodo-3-phenylpropanethioic S-acid
CID 97303799
1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107019625
3-phenyl-N,N-dipropyl-2-sulfanylpropanamide
CID 107019704
(2R)-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 67010378
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-benzyl-3-sulfanylpentanoic acid
CID 22648793
(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
CID 88617748
(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
CID 87903352

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-sulfanylpropanoic acid?
The IUPAC name of (2S)-3-phenyl-2-sulfanylpropanoic acid (CID 10154332) is (2S)-3-phenyl-2-sulfanylpropanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-sulfanylpropanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-sulfanylpropanoic acid is O=C(O)[C@@H](S)Cc1ccccc1.
What is the InChIKey of (2S)-3-phenyl-2-sulfanylpropanoic acid?
The InChIKey is HGIOOMCLOWLFTJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10O2S/c10-9(11)8(12)6-7-4-2-1-3-5-7/h1-5,8,12H,6H2,(H,10,11)/t8-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-sulfanylpropanoic acid?
(2S)-3-phenyl-2-sulfanylpropanoic acid has a molecular weight of 182.24 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-sulfanylpropanoic acid is sourced from PubChem (CID 10154332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).