2-nitrosulfanylacetic acid

C2H3NO4S — CID 22103919

IUPAC2-nitrosulfanylacetic acid
SMILESO=C(O)CS[N+](=O)[O-]
InChIInChI=1S/C2H3NO4S/c4-2(5)1-8-3(6)7/h1H2,(H,4,5)
InChIKeyKULVPYWIJMLJEQ-UHFFFAOYSA-N
MW137.12 g/mol
LogP-0.00
Rot. Bonds3

About 2-nitrosulfanylacetic acid

2-nitrosulfanylacetic acid (PubChem CID 22103919) has the molecular formula C2H3NO4S and a molecular weight of 137.12 g/mol. Its IUPAC name is 2-nitrosulfanylacetic acid.

Molecular Properties

Compound Name2-nitrosulfanylacetic acid
PubChem CID22103919
Molecular FormulaC2H3NO4S
Molecular Weight137.12 g/mol
Exact Mass136.98
IUPAC Name2-nitrosulfanylacetic acid
SMILESO=C(O)CS[N+](=O)[O-]
InChIInChI=1S/C2H3NO4S/c4-2(5)1-8-3(6)7/h1H2,(H,4,5)
InChIKeyKULVPYWIJMLJEQ-UHFFFAOYSA-N
XLogP-0.00
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.12
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitrosulfanylacetic acid?
The IUPAC name of 2-nitrosulfanylacetic acid (CID 22103919) is 2-nitrosulfanylacetic acid.
What is the SMILES notation for 2-nitrosulfanylacetic acid?
The canonical SMILES for 2-nitrosulfanylacetic acid is O=C(O)CS[N+](=O)[O-].
What is the InChIKey of 2-nitrosulfanylacetic acid?
The InChIKey is KULVPYWIJMLJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3NO4S/c4-2(5)1-8-3(6)7/h1H2,(H,4,5).
What are the key properties of 2-nitrosulfanylacetic acid?
2-nitrosulfanylacetic acid has a molecular weight of 137.12 g/mol, XLogP of -0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrosulfanylacetic acid is sourced from PubChem (CID 22103919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).