oxaldehydic acid;thiophene;hydrate

C6H8O4S — CID 174531375

IUPACoxaldehydic acid;thiophene;hydrate
SMILESO.O=CC(=O)O.c1ccsc1
InChIInChI=1S/C4H4S.C2H2O3.H2O/c1-2-4-5-3-1;3-1-2(4)5;/h1-4H;1H,(H,4,5);1H2
InChIKeyUPDVHTYIBVUPRR-UHFFFAOYSA-N
MW176.19 g/mol
LogP0.19
Rot. Bonds1

About oxaldehydic acid;thiophene;hydrate

oxaldehydic acid;thiophene;hydrate (PubChem CID 174531375) has the molecular formula C6H8O4S and a molecular weight of 176.19 g/mol. Its IUPAC name is oxaldehydic acid;thiophene;hydrate.

Molecular Properties

Compound Nameoxaldehydic acid;thiophene;hydrate
PubChem CID174531375
Molecular FormulaC6H8O4S
Molecular Weight176.19 g/mol
Exact Mass176.01
IUPAC Nameoxaldehydic acid;thiophene;hydrate
SMILESO.O=CC(=O)O.c1ccsc1
InChIInChI=1S/C4H4S.C2H2O3.H2O/c1-2-4-5-3-1;3-1-2(4)5;/h1-4H;1H,(H,4,5);1H2
InChIKeyUPDVHTYIBVUPRR-UHFFFAOYSA-N
XLogP0.19
TPSA85.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.19
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;hydrate?
The IUPAC name of oxaldehydic acid;thiophene;hydrate (CID 174531375) is oxaldehydic acid;thiophene;hydrate.
What is the SMILES notation for oxaldehydic acid;thiophene;hydrate?
The canonical SMILES for oxaldehydic acid;thiophene;hydrate is O.O=CC(=O)O.c1ccsc1.
What is the InChIKey of oxaldehydic acid;thiophene;hydrate?
The InChIKey is UPDVHTYIBVUPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4S.C2H2O3.H2O/c1-2-4-5-3-1;3-1-2(4)5;/h1-4H;1H,(H,4,5);1H2.
What are the key properties of oxaldehydic acid;thiophene;hydrate?
oxaldehydic acid;thiophene;hydrate has a molecular weight of 176.19 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxaldehydic acid;thiophene;hydrate is sourced from PubChem (CID 174531375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).