2-nitroso-3-sulfanylbutanedioic acid

C4H5NO5S — CID 87711615

IUPAC2-nitroso-3-sulfanylbutanedioic acid
SMILESO=NC(C(=O)O)C(S)C(=O)O
InChIInChI=1S/C4H5NO5S/c6-3(7)1(5-10)2(11)4(8)9/h1-2,11H,(H,6,7)(H,8,9)
InChIKeyRTZSCEALEITBQK-UHFFFAOYSA-N
MW179.15 g/mol
LogP-0.41
Rot. Bonds4

About 2-nitroso-3-sulfanylbutanedioic acid

2-nitroso-3-sulfanylbutanedioic acid (PubChem CID 87711615) has the molecular formula C4H5NO5S and a molecular weight of 179.15 g/mol. Its IUPAC name is 2-nitroso-3-sulfanylbutanedioic acid.

Molecular Properties

Compound Name2-nitroso-3-sulfanylbutanedioic acid
PubChem CID87711615
Molecular FormulaC4H5NO5S
Molecular Weight179.15 g/mol
Exact Mass178.99
IUPAC Name2-nitroso-3-sulfanylbutanedioic acid
SMILESO=NC(C(=O)O)C(S)C(=O)O
InChIInChI=1S/C4H5NO5S/c6-3(7)1(5-10)2(11)4(8)9/h1-2,11H,(H,6,7)(H,8,9)
InChIKeyRTZSCEALEITBQK-UHFFFAOYSA-N
XLogP-0.41
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-nitroso-3-sulfanylbutanedioic acid?
The IUPAC name of 2-nitroso-3-sulfanylbutanedioic acid (CID 87711615) is 2-nitroso-3-sulfanylbutanedioic acid.
What is the SMILES notation for 2-nitroso-3-sulfanylbutanedioic acid?
The canonical SMILES for 2-nitroso-3-sulfanylbutanedioic acid is O=NC(C(=O)O)C(S)C(=O)O.
What is the InChIKey of 2-nitroso-3-sulfanylbutanedioic acid?
The InChIKey is RTZSCEALEITBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO5S/c6-3(7)1(5-10)2(11)4(8)9/h1-2,11H,(H,6,7)(H,8,9).
What are the key properties of 2-nitroso-3-sulfanylbutanedioic acid?
2-nitroso-3-sulfanylbutanedioic acid has a molecular weight of 179.15 g/mol, XLogP of -0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroso-3-sulfanylbutanedioic acid is sourced from PubChem (CID 87711615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).