2-amino-3-phenylsulfanylpropanoic acid

C9H11NO2S — CID 3616750

IUPAC2-amino-3-phenylsulfanylpropanoic acid
SMILESNC(CSc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO2S/c10-8(9(11)12)6-13-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
InChIKeyXYUBQWNJDIAEES-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.19
Rot. Bonds4

About 2-amino-3-phenylsulfanylpropanoic acid

2-amino-3-phenylsulfanylpropanoic acid (PubChem CID 3616750) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-amino-3-phenylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-phenylsulfanylpropanoic acid
PubChem CID3616750
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name2-amino-3-phenylsulfanylpropanoic acid
SMILESNC(CSc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO2S/c10-8(9(11)12)6-13-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
InChIKeyXYUBQWNJDIAEES-UHFFFAOYSA-N
XLogP1.19
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenylsulfanylpropanoic acid?
The IUPAC name of 2-amino-3-phenylsulfanylpropanoic acid (CID 3616750) is 2-amino-3-phenylsulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-phenylsulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-phenylsulfanylpropanoic acid is NC(CSc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-3-phenylsulfanylpropanoic acid?
The InChIKey is XYUBQWNJDIAEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c10-8(9(11)12)6-13-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12).
What are the key properties of 2-amino-3-phenylsulfanylpropanoic acid?
2-amino-3-phenylsulfanylpropanoic acid has a molecular weight of 197.26 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenylsulfanylpropanoic acid is sourced from PubChem (CID 3616750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).