(2S)-2-hydroxy-3-phenylpropanethioic S-acid

C9H10O2S — CID 21114760

IUPAC(2S)-2-hydroxy-3-phenylpropanethioic S-acid
SMILESO=C(S)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C9H10O2S/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1
InChIKeyXDVXACICGRFHLJ-QMMMGPOBSA-N
MW182.24 g/mol
LogP1.05
Rot. Bonds3

About (2S)-2-hydroxy-3-phenylpropanethioic S-acid

(2S)-2-hydroxy-3-phenylpropanethioic S-acid (PubChem CID 21114760) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-phenylpropanethioic S-acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-phenylpropanethioic S-acid
PubChem CID21114760
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name(2S)-2-hydroxy-3-phenylpropanethioic S-acid
SMILESO=C(S)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C9H10O2S/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1
InChIKeyXDVXACICGRFHLJ-QMMMGPOBSA-N
XLogP1.05
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 ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 67010378
3-phenyl-2-sulfanylpropanethioic S-acid
CID 87523491
sodium;hydride;2-hydroxy-3-phenylpropanoic acid
CID 173185606
(2S)-2-iodo-3-phenylpropanethioic S-acid
CID 97303799
(2R)-3-(4-benzylphenyl)-2-hydroxypropanoic acid
CID 150376143
2-hydroxy-N,N-dimethyl-3-phenylpropanamide
CID 18771503
2-hydroxy-1,5-diphenylpentan-3-one
CID 14469744
2-methoxy-3-phenylpropanethioic S-acid
CID 154225885
2-hydroxy-3-phenylpropanoate;tetramethylazanium
CID 19018133
2-hydroxy-4-methyl-1-phenylpentan-3-one;2-methylpropanoic acid
CID 174968865
(2S)-3-phenyl-2-sulfanylpropanoic acid
CID 10154332
2-hydroxy-4-methylpentanoic acid;2-hydroxy-3-phenylpropanoic acid
CID 69118596

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-phenylpropanethioic S-acid?
The IUPAC name of (2S)-2-hydroxy-3-phenylpropanethioic S-acid (CID 21114760) is (2S)-2-hydroxy-3-phenylpropanethioic S-acid.
What is the SMILES notation for (2S)-2-hydroxy-3-phenylpropanethioic S-acid?
The canonical SMILES for (2S)-2-hydroxy-3-phenylpropanethioic S-acid is O=C(S)[C@@H](O)Cc1ccccc1.
What is the InChIKey of (2S)-2-hydroxy-3-phenylpropanethioic S-acid?
The InChIKey is XDVXACICGRFHLJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10O2S/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-phenylpropanethioic S-acid?
(2S)-2-hydroxy-3-phenylpropanethioic S-acid has a molecular weight of 182.24 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-phenylpropanethioic S-acid is sourced from PubChem (CID 21114760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).