(2R)-2-azaniumyl-3-sulfosulfanylpropanoate

C3H7NO5S2 — CID 7068808

IUPAC(2R)-2-azaniumyl-3-sulfosulfanylpropanoate
SMILES[NH3+][C@@H](CSS(=O)(=O)O)C(=O)[O-]
InChIInChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
InChIKeyNOKPBJYHPHHWAN-REOHCLBHSA-N
MW201.22 g/mol
LogP-3.12
Rot. Bonds4

About (2R)-2-azaniumyl-3-sulfosulfanylpropanoate

(2R)-2-azaniumyl-3-sulfosulfanylpropanoate (PubChem CID 7068808) has the molecular formula C3H7NO5S2 and a molecular weight of 201.22 g/mol. Its IUPAC name is (2R)-2-azaniumyl-3-sulfosulfanylpropanoate.

Molecular Properties

Compound Name(2R)-2-azaniumyl-3-sulfosulfanylpropanoate
PubChem CID7068808
Molecular FormulaC3H7NO5S2
Molecular Weight201.22 g/mol
Exact Mass200.98
IUPAC Name(2R)-2-azaniumyl-3-sulfosulfanylpropanoate
SMILES[NH3+][C@@H](CSS(=O)(=O)O)C(=O)[O-]
InChIInChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
InChIKeyNOKPBJYHPHHWAN-REOHCLBHSA-N
XLogP-3.12
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-3.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-azaniumyl-3-sulfosulfanylpropanoate?
The IUPAC name of (2R)-2-azaniumyl-3-sulfosulfanylpropanoate (CID 7068808) is (2R)-2-azaniumyl-3-sulfosulfanylpropanoate.
What is the SMILES notation for (2R)-2-azaniumyl-3-sulfosulfanylpropanoate?
The canonical SMILES for (2R)-2-azaniumyl-3-sulfosulfanylpropanoate is [NH3+][C@@H](CSS(=O)(=O)O)C(=O)[O-].
What is the InChIKey of (2R)-2-azaniumyl-3-sulfosulfanylpropanoate?
The InChIKey is NOKPBJYHPHHWAN-REOHCLBHSA-N. The full InChI is InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1.
What are the key properties of (2R)-2-azaniumyl-3-sulfosulfanylpropanoate?
(2R)-2-azaniumyl-3-sulfosulfanylpropanoate has a molecular weight of 201.22 g/mol, XLogP of -3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azaniumyl-3-sulfosulfanylpropanoate is sourced from PubChem (CID 7068808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).