2-anilino-3-sulfanylpropanoic acid

C9H11NO2S — CID 18353820

IUPAC2-anilino-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)Nc1ccccc1
InChIInChI=1S/C9H11NO2S/c11-9(12)8(6-13)10-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)
InChIKeyLGEYIBKMWLDPJV-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.48
Rot. Bonds4

About 2-anilino-3-sulfanylpropanoic acid

2-anilino-3-sulfanylpropanoic acid (PubChem CID 18353820) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-anilino-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-anilino-3-sulfanylpropanoic acid
PubChem CID18353820
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name2-anilino-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)Nc1ccccc1
InChIInChI=1S/C9H11NO2S/c11-9(12)8(6-13)10-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)
InChIKeyLGEYIBKMWLDPJV-UHFFFAOYSA-N
XLogP1.48
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Phenylglycine
CID 66025
N-Phenyl-beta-alanine
CID 244082
Ethyl 2-(phenylamino)propanoate
CID 296040
2-(Phenylamino)propanoic acid
CID 2760357
N-(2-Methyl-3-sulfanylpropanoyl)-N-phenylglycine
CID 18793876
2-(4-Arsonoanilino)acetic acid
CID 224264
Methyl 2-(phenylamino)acetate
CID 571509
2-(Phenylamino)butanoic acid
CID 266764
(4-Fluoroanilino)acetic acid
CID 1133296
(2-Fluoroanilino)acetic acid
CID 5171030
N-phenylvaline
CID 10867191
Sodium N-phenylglycine
CID 23670854

Frequently Asked Questions

What is the IUPAC name of 2-anilino-3-sulfanylpropanoic acid?
The IUPAC name of 2-anilino-3-sulfanylpropanoic acid (CID 18353820) is 2-anilino-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-anilino-3-sulfanylpropanoic acid?
The canonical SMILES for 2-anilino-3-sulfanylpropanoic acid is O=C(O)C(CS)Nc1ccccc1.
What is the InChIKey of 2-anilino-3-sulfanylpropanoic acid?
The InChIKey is LGEYIBKMWLDPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c11-9(12)8(6-13)10-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12).
What are the key properties of 2-anilino-3-sulfanylpropanoic acid?
2-anilino-3-sulfanylpropanoic acid has a molecular weight of 197.26 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-3-sulfanylpropanoic acid is sourced from PubChem (CID 18353820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).