2-nitrosulfanylbutanedioic acid

C4H5NO6S — CID 175606440

IUPAC2-nitrosulfanylbutanedioic acid
SMILESO=C(O)CC(S[N+](=O)[O-])C(=O)O
InChIInChI=1S/C4H5NO6S/c6-3(7)1-2(4(8)9)12-5(10)11/h2H,1H2,(H,6,7)(H,8,9)
InChIKeyFWWJVRXLCSEXKO-UHFFFAOYSA-N
MW195.15 g/mol
LogP-0.16
Rot. Bonds5

About 2-nitrosulfanylbutanedioic acid

2-nitrosulfanylbutanedioic acid (PubChem CID 175606440) has the molecular formula C4H5NO6S and a molecular weight of 195.15 g/mol. Its IUPAC name is 2-nitrosulfanylbutanedioic acid.

Molecular Properties

Compound Name2-nitrosulfanylbutanedioic acid
PubChem CID175606440
Molecular FormulaC4H5NO6S
Molecular Weight195.15 g/mol
Exact Mass194.98
IUPAC Name2-nitrosulfanylbutanedioic acid
SMILESO=C(O)CC(S[N+](=O)[O-])C(=O)O
InChIInChI=1S/C4H5NO6S/c6-3(7)1-2(4(8)9)12-5(10)11/h2H,1H2,(H,6,7)(H,8,9)
InChIKeyFWWJVRXLCSEXKO-UHFFFAOYSA-N
XLogP-0.16
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.15
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-nitrosulfanylbutanedioic acid?
The IUPAC name of 2-nitrosulfanylbutanedioic acid (CID 175606440) is 2-nitrosulfanylbutanedioic acid.
What is the SMILES notation for 2-nitrosulfanylbutanedioic acid?
The canonical SMILES for 2-nitrosulfanylbutanedioic acid is O=C(O)CC(S[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-nitrosulfanylbutanedioic acid?
The InChIKey is FWWJVRXLCSEXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO6S/c6-3(7)1-2(4(8)9)12-5(10)11/h2H,1H2,(H,6,7)(H,8,9).
What are the key properties of 2-nitrosulfanylbutanedioic acid?
2-nitrosulfanylbutanedioic acid has a molecular weight of 195.15 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrosulfanylbutanedioic acid is sourced from PubChem (CID 175606440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).