4-nitrofuran-2-thiol

C4H3NO3S — CID 139909795

IUPAC4-nitrofuran-2-thiol
SMILESO=[N+]([O-])c1coc(S)c1
InChIInChI=1S/C4H3NO3S/c6-5(7)3-1-4(9)8-2-3/h1-2,9H
InChIKeyZVAHIOBIRNPZPD-UHFFFAOYSA-N
MW145.14 g/mol
LogP1.48
Rot. Bonds1

About 4-nitrofuran-2-thiol

4-nitrofuran-2-thiol (PubChem CID 139909795) has the molecular formula C4H3NO3S and a molecular weight of 145.14 g/mol. Its IUPAC name is 4-nitrofuran-2-thiol.

Molecular Properties

Compound Name4-nitrofuran-2-thiol
PubChem CID139909795
Molecular FormulaC4H3NO3S
Molecular Weight145.14 g/mol
Exact Mass144.98
IUPAC Name4-nitrofuran-2-thiol
SMILESO=[N+]([O-])c1coc(S)c1
InChIInChI=1S/C4H3NO3S/c6-5(7)3-1-4(9)8-2-3/h1-2,9H
InChIKeyZVAHIOBIRNPZPD-UHFFFAOYSA-N
XLogP1.48
TPSA56.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.14
LogP ≤ 51.48
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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitrofuran-2-thiol?
The IUPAC name of 4-nitrofuran-2-thiol (CID 139909795) is 4-nitrofuran-2-thiol.
What is the SMILES notation for 4-nitrofuran-2-thiol?
The canonical SMILES for 4-nitrofuran-2-thiol is O=[N+]([O-])c1coc(S)c1.
What is the InChIKey of 4-nitrofuran-2-thiol?
The InChIKey is ZVAHIOBIRNPZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO3S/c6-5(7)3-1-4(9)8-2-3/h1-2,9H.
What are the key properties of 4-nitrofuran-2-thiol?
4-nitrofuran-2-thiol has a molecular weight of 145.14 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrofuran-2-thiol is sourced from PubChem (CID 139909795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).