2-azaniumyl-3-sulfanylpropanoate

C3H7NO2S — CID 5260155

IUPAC2-azaniumyl-3-sulfanylpropanoate
SMILES[NH3+]C(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-2.72
Rot. Bonds2

About 2-azaniumyl-3-sulfanylpropanoate

2-azaniumyl-3-sulfanylpropanoate (PubChem CID 5260155) has the molecular formula C3H7NO2S and a molecular weight of 121.16 g/mol. Its IUPAC name is 2-azaniumyl-3-sulfanylpropanoate.

Molecular Properties

Compound Name2-azaniumyl-3-sulfanylpropanoate
PubChem CID5260155
Molecular FormulaC3H7NO2S
Molecular Weight121.16 g/mol
Exact Mass121.02
IUPAC Name2-azaniumyl-3-sulfanylpropanoate
SMILES[NH3+]C(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-2.72
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.16
LogP ≤ 5-2.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-azaniumyl-4-sulfanylbutanoate
CID 6971069
(2R)-2-ammonio-3-selanylpropanoate
CID 25245418
(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-2-carboxylatoethyl]disulfanyl]propanoate
CID 6992103
(2S)-2-azaniumyl-3-chloropropanoate
CID 5287866
2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate
CID 24798687
3-azaniumylpropane-1,1,3-tricarboxylate
CID 25203239
(2S)-2-azaniumyl-4-fluorobutanoate
CID 10486843
(2S,4S)-2-azaniumyl-4-methylpentanedioate
CID 6971090
2-azaniumyl-5-hydroxy-5-oxopentanoate
CID 57397101
(2S)-2-azaniumyl-4-chloropent-4-enoate
CID 25202061
2,6-bis(azaniumyl)hexanoate
CID 5242389
tris(2-amino-3-sulfanylpropanoate);arsenic(3+)
CID 73294154

Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-3-sulfanylpropanoate?
The IUPAC name of 2-azaniumyl-3-sulfanylpropanoate (CID 5260155) is 2-azaniumyl-3-sulfanylpropanoate.
What is the SMILES notation for 2-azaniumyl-3-sulfanylpropanoate?
The canonical SMILES for 2-azaniumyl-3-sulfanylpropanoate is [NH3+]C(CS)C(=O)[O-].
What is the InChIKey of 2-azaniumyl-3-sulfanylpropanoate?
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-azaniumyl-3-sulfanylpropanoate?
2-azaniumyl-3-sulfanylpropanoate has a molecular weight of 121.16 g/mol, XLogP of -2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-3-sulfanylpropanoate is sourced from PubChem (CID 5260155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).