2-amino-3-sulfanylpropanoic acid

C3H7NO2S — CID 594

IUPAC2-amino-3-sulfanylpropanoic acid
SMILESNC(CS)C(=O)O
InChIInChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)
InChIKeyXUJNEKJLAYXESH-UHFFFAOYSA-N
MW121.16 g/mol
LogP-0.67
Rot. Bonds2

About 2-amino-3-sulfanylpropanoic acid

2-amino-3-sulfanylpropanoic acid (PubChem CID 594) has the molecular formula C3H7NO2S and a molecular weight of 121.16 g/mol. Its IUPAC name is 2-amino-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-sulfanylpropanoic acid
PubChem CID594
Molecular FormulaC3H7NO2S
Molecular Weight121.16 g/mol
Exact Mass121.02
IUPAC Name2-amino-3-sulfanylpropanoic acid
SMILESNC(CS)C(=O)O
InChIInChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)
InChIKeyXUJNEKJLAYXESH-UHFFFAOYSA-N
XLogP-0.67
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.16
LogP ≤ 5-0.67
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

L-(+)-Cysteine
CID 5862
(-)-Cystine
CID 67678
L-Cysteinesulfonic acid
CID 115015
L-Homocysteine
CID 91552
Cysteine Hydrochloride
CID 60960
2-Azaniumyl-3-((2-Azaniumyl-2-Carboxylatoethyl)Disulfanyl)Propanoate
CID 595
(2R)-2-ammonio-3-mercaptopropanoate
CID 6419722
D-Cysteine
CID 92851
(+-)-Homocysteine
CID 778
D-Cystine
CID 6857538
S-Nitrosocysteine
CID 9793848
L-Cysteine hydrochloride monohydrate
CID 23462

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-sulfanylpropanoic acid (CID 594) is 2-amino-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-sulfanylpropanoic acid is NC(CS)C(=O)O.
What is the InChIKey of 2-amino-3-sulfanylpropanoic acid?
The InChIKey is XUJNEKJLAYXESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6).
What are the key properties of 2-amino-3-sulfanylpropanoic acid?
2-amino-3-sulfanylpropanoic acid has a molecular weight of 121.16 g/mol, XLogP of -0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-sulfanylpropanoic acid is sourced from PubChem (CID 594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).