2-hydroxy-5-nitropent-2-enethioic S-acid

C5H7NO4S — CID 173425731

IUPAC2-hydroxy-5-nitropent-2-enethioic S-acid
SMILESO=C(S)C(O)=CCC[N+](=O)[O-]
InChIInChI=1S/C5H7NO4S/c7-4(5(8)11)2-1-3-6(9)10/h2,7H,1,3H2,(H,8,11)
InChIKeyQWDAZPWQIKNVGS-UHFFFAOYSA-N
MW177.18 g/mol
LogP0.55
Rot. Bonds4

About 2-hydroxy-5-nitropent-2-enethioic S-acid

2-hydroxy-5-nitropent-2-enethioic S-acid (PubChem CID 173425731) has the molecular formula C5H7NO4S and a molecular weight of 177.18 g/mol. Its IUPAC name is 2-hydroxy-5-nitropent-2-enethioic S-acid.

Molecular Properties

Compound Name2-hydroxy-5-nitropent-2-enethioic S-acid
PubChem CID173425731
Molecular FormulaC5H7NO4S
Molecular Weight177.18 g/mol
Exact Mass177.01
IUPAC Name2-hydroxy-5-nitropent-2-enethioic S-acid
SMILESO=C(S)C(O)=CCC[N+](=O)[O-]
InChIInChI=1S/C5H7NO4S/c7-4(5(8)11)2-1-3-6(9)10/h2,7H,1,3H2,(H,8,11)
InChIKeyQWDAZPWQIKNVGS-UHFFFAOYSA-N
XLogP0.55
TPSA80.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-nitropent-2-enethioic S-acid?
The IUPAC name of 2-hydroxy-5-nitropent-2-enethioic S-acid (CID 173425731) is 2-hydroxy-5-nitropent-2-enethioic S-acid.
What is the SMILES notation for 2-hydroxy-5-nitropent-2-enethioic S-acid?
The canonical SMILES for 2-hydroxy-5-nitropent-2-enethioic S-acid is O=C(S)C(O)=CCC[N+](=O)[O-].
What is the InChIKey of 2-hydroxy-5-nitropent-2-enethioic S-acid?
The InChIKey is QWDAZPWQIKNVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO4S/c7-4(5(8)11)2-1-3-6(9)10/h2,7H,1,3H2,(H,8,11).
What are the key properties of 2-hydroxy-5-nitropent-2-enethioic S-acid?
2-hydroxy-5-nitropent-2-enethioic S-acid has a molecular weight of 177.18 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-nitropent-2-enethioic S-acid is sourced from PubChem (CID 173425731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).