2-amino-4-sulfanylbutanoic acid

C4H9NO2S — CID 778

IUPAC2-amino-4-sulfanylbutanoic acid
SMILESNC(CCS)C(=O)O
InChIInChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
InChIKeyFFFHZYDWPBMWHY-UHFFFAOYSA-N
MW135.19 g/mol
LogP-0.28
Rot. Bonds3

About 2-amino-4-sulfanylbutanoic acid

2-amino-4-sulfanylbutanoic acid (PubChem CID 778) has the molecular formula C4H9NO2S and a molecular weight of 135.19 g/mol. Its IUPAC name is 2-amino-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-sulfanylbutanoic acid
PubChem CID778
Molecular FormulaC4H9NO2S
Molecular Weight135.19 g/mol
Exact Mass135.04
IUPAC Name2-amino-4-sulfanylbutanoic acid
SMILESNC(CCS)C(=O)O
InChIInChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
InChIKeyFFFHZYDWPBMWHY-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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Related Compounds

(2S)-2-amino-4-sulfanylbutanoic acid
CID 87178469
(2S)-2-aminopropanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid
CID 87099321
CID 173003493
CID 173003493
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid
CID 88879582
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid
CID 131699260
2-amino-7-sulfanylheptanoic acid
CID 56957911
(2S)-2-amino-4-sulfanylbutanoic acid;2-hydroxybenzoic acid
CID 158324886
(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
2,6-diaminoheptanedioic acid
CID 865
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-sulfanylbutanoic acid (CID 778) is 2-amino-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-sulfanylbutanoic acid is NC(CCS)C(=O)O.
What is the InChIKey of 2-amino-4-sulfanylbutanoic acid?
The InChIKey is FFFHZYDWPBMWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7).
What are the key properties of 2-amino-4-sulfanylbutanoic acid?
2-amino-4-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 2-amino-4-sulfanylbutanoic acid is sourced from PubChem (CID 778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).