2-amino-3-sulfanylpropanoic acid;2-nitrosulfanylpyridine

C8H11N3O4S2 — CID 19357603

IUPAC2-amino-3-sulfanylpropanoic acid;2-nitrosulfanylpyridine
SMILESNC(CS)C(=O)O.O=[N+]([O-])Sc1ccccn1
InChIInChI=1S/C5H4N2O2S.C3H7NO2S/c8-7(9)10-5-3-1-2-4-6-5;4-2(1-7)3(5)6/h1-4H;2,7H,1,4H2,(H,5,6)
InChIKeyFZVVXSYFKNXKLK-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.69
Rot. Bonds4

About 2-amino-3-sulfanylpropanoic acid;2-nitrosulfanylpyridine

2-amino-3-sulfanylpropanoic acid;2-nitrosulfanylpyridine (PubChem CID 19357603) has the molecular formula C8H11N3O4S2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 2-amino-3-sulfanylpropanoic acid;2-nitrosulfanylpyridine.

Molecular Properties

Compound Name2-amino-3-sulfanylpropanoic acid;2-nitrosulfanylpyridine
PubChem CID19357603
Molecular FormulaC8H11N3O4S2
Molecular Weight277.33 g/mol
Exact Mass277.02
IUPAC Name2-amino-3-sulfanylpropanoic acid;2-nitrosulfanylpyridine
SMILESNC(CS)C(=O)O.O=[N+]([O-])Sc1ccccn1
InChIInChI=1S/C5H4N2O2S.C3H7NO2S/c8-7(9)10-5-3-1-2-4-6-5;4-2(1-7)3(5)6/h1-4H;2,7H,1,4H2,(H,5,6)
InChIKeyFZVVXSYFKNXKLK-UHFFFAOYSA-N
XLogP0.69
TPSA119.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-sulfanylpropanoic acid;2-nitrosulfanylpyridine?
The IUPAC name of 2-amino-3-sulfanylpropanoic acid;2-nitrosulfanylpyridine (CID 19357603) is 2-amino-3-sulfanylpropanoic acid;2-nitrosulfanylpyridine.
What is the SMILES notation for 2-amino-3-sulfanylpropanoic acid;2-nitrosulfanylpyridine?
The canonical SMILES for 2-amino-3-sulfanylpropanoic acid;2-nitrosulfanylpyridine is NC(CS)C(=O)O.O=[N+]([O-])Sc1ccccn1.
What is the InChIKey of 2-amino-3-sulfanylpropanoic acid;2-nitrosulfanylpyridine?
The InChIKey is FZVVXSYFKNXKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2S.C3H7NO2S/c8-7(9)10-5-3-1-2-4-6-5;4-2(1-7)3(5)6/h1-4H;2,7H,1,4H2,(H,5,6).
What are the key properties of 2-amino-3-sulfanylpropanoic acid;2-nitrosulfanylpyridine?
2-amino-3-sulfanylpropanoic acid;2-nitrosulfanylpyridine has a molecular weight of 277.33 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-sulfanylpropanoic acid;2-nitrosulfanylpyridine is sourced from PubChem (CID 19357603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).