4-amino-2-sulfanylbutanoic acid

C4H9NO2S — CID 13827

IUPAC4-amino-2-sulfanylbutanoic acid
SMILESNCCC(S)C(=O)O
InChIInChI=1S/C4H9NO2S/c5-2-1-3(8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
InChIKeyKFSKBSQZHMNWEO-UHFFFAOYSA-N
MW135.19 g/mol
LogP-0.28
Rot. Bonds3

About 4-amino-2-sulfanylbutanoic acid

4-amino-2-sulfanylbutanoic acid (PubChem CID 13827) has the molecular formula C4H9NO2S and a molecular weight of 135.19 g/mol. Its IUPAC name is 4-amino-2-sulfanylbutanoic acid.

Molecular Properties

Compound Name4-amino-2-sulfanylbutanoic acid
PubChem CID13827
Molecular FormulaC4H9NO2S
Molecular Weight135.19 g/mol
Exact Mass135.04
IUPAC Name4-amino-2-sulfanylbutanoic acid
SMILESNCCC(S)C(=O)O
InChIInChI=1S/C4H9NO2S/c5-2-1-3(8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
InChIKeyKFSKBSQZHMNWEO-UHFFFAOYSA-N
XLogP-0.28
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-sulfanylbutanoic acid?
The IUPAC name of 4-amino-2-sulfanylbutanoic acid (CID 13827) is 4-amino-2-sulfanylbutanoic acid.
What is the SMILES notation for 4-amino-2-sulfanylbutanoic acid?
The canonical SMILES for 4-amino-2-sulfanylbutanoic acid is NCCC(S)C(=O)O.
What is the InChIKey of 4-amino-2-sulfanylbutanoic acid?
The InChIKey is KFSKBSQZHMNWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2S/c5-2-1-3(8)4(6)7/h3,8H,1-2,5H2,(H,6,7).
What are the key properties of 4-amino-2-sulfanylbutanoic acid?
4-amino-2-sulfanylbutanoic acid has a molecular weight of 135.19 g/mol, XLogP of -0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-sulfanylbutanoic acid is sourced from PubChem (CID 13827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).