oxaldehydic acid;thiophene

C6H6O3S — CID 87627867

IUPACoxaldehydic acid;thiophene
SMILESO=CC(=O)O.c1ccsc1
InChIInChI=1S/C4H4S.C2H2O3/c1-2-4-5-3-1;3-1-2(4)5/h1-4H;1H,(H,4,5)
InChIKeyDXOKISNPYGAEFJ-UHFFFAOYSA-N
MW158.18 g/mol
LogP1.02
Rot. Bonds1

About oxaldehydic acid;thiophene

oxaldehydic acid;thiophene (PubChem CID 87627867) has the molecular formula C6H6O3S and a molecular weight of 158.18 g/mol. Its IUPAC name is oxaldehydic acid;thiophene.

Molecular Properties

Compound Nameoxaldehydic acid;thiophene
PubChem CID87627867
Molecular FormulaC6H6O3S
Molecular Weight158.18 g/mol
Exact Mass158.00
IUPAC Nameoxaldehydic acid;thiophene
SMILESO=CC(=O)O.c1ccsc1
InChIInChI=1S/C4H4S.C2H2O3/c1-2-4-5-3-1;3-1-2(4)5/h1-4H;1H,(H,4,5)
InChIKeyDXOKISNPYGAEFJ-UHFFFAOYSA-N
XLogP1.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxaldehydic acid;thiophene?
The IUPAC name of oxaldehydic acid;thiophene (CID 87627867) is oxaldehydic acid;thiophene.
What is the SMILES notation for oxaldehydic acid;thiophene?
The canonical SMILES for oxaldehydic acid;thiophene is O=CC(=O)O.c1ccsc1.
What is the InChIKey of oxaldehydic acid;thiophene?
The InChIKey is DXOKISNPYGAEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4S.C2H2O3/c1-2-4-5-3-1;3-1-2(4)5/h1-4H;1H,(H,4,5).
What are the key properties of oxaldehydic acid;thiophene?
oxaldehydic acid;thiophene has a molecular weight of 158.18 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxaldehydic acid;thiophene is sourced from PubChem (CID 87627867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).