4-nitro-5-sulfanylthiophene-2-carbaldehyde

C5H3NO3S2 — CID 57113806

IUPAC4-nitro-5-sulfanylthiophene-2-carbaldehyde
SMILESO=Cc1cc([N+](=O)[O-])c(S)s1
InChIInChI=1S/C5H3NO3S2/c7-2-3-1-4(6(8)9)5(10)11-3/h1-2,10H
InChIKeyHGLVBQRZDIUFKN-UHFFFAOYSA-N
MW189.22 g/mol
LogP1.76
Rot. Bonds2

About 4-nitro-5-sulfanylthiophene-2-carbaldehyde

4-nitro-5-sulfanylthiophene-2-carbaldehyde (PubChem CID 57113806) has the molecular formula C5H3NO3S2 and a molecular weight of 189.22 g/mol. Its IUPAC name is 4-nitro-5-sulfanylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-nitro-5-sulfanylthiophene-2-carbaldehyde
PubChem CID57113806
Molecular FormulaC5H3NO3S2
Molecular Weight189.22 g/mol
Exact Mass188.96
IUPAC Name4-nitro-5-sulfanylthiophene-2-carbaldehyde
SMILESO=Cc1cc([N+](=O)[O-])c(S)s1
InChIInChI=1S/C5H3NO3S2/c7-2-3-1-4(6(8)9)5(10)11-3/h1-2,10H
InChIKeyHGLVBQRZDIUFKN-UHFFFAOYSA-N
XLogP1.76
TPSA60.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-nitro-5-sulfanylthiophene-2-carbaldehyde?
The IUPAC name of 4-nitro-5-sulfanylthiophene-2-carbaldehyde (CID 57113806) is 4-nitro-5-sulfanylthiophene-2-carbaldehyde.
What is the SMILES notation for 4-nitro-5-sulfanylthiophene-2-carbaldehyde?
The canonical SMILES for 4-nitro-5-sulfanylthiophene-2-carbaldehyde is O=Cc1cc([N+](=O)[O-])c(S)s1.
What is the InChIKey of 4-nitro-5-sulfanylthiophene-2-carbaldehyde?
The InChIKey is HGLVBQRZDIUFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3NO3S2/c7-2-3-1-4(6(8)9)5(10)11-3/h1-2,10H.
What are the key properties of 4-nitro-5-sulfanylthiophene-2-carbaldehyde?
4-nitro-5-sulfanylthiophene-2-carbaldehyde has a molecular weight of 189.22 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5-sulfanylthiophene-2-carbaldehyde is sourced from PubChem (CID 57113806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).