2-(4-chlorothiophen-2-yl)-2-oxoacetaldehyde;hydrate

C6H5ClO3S — CID 171098887

IUPAC2-(4-chlorothiophen-2-yl)-2-oxoacetaldehyde;hydrate
SMILESO.O=CC(=O)c1cc(Cl)cs1
InChIInChI=1S/C6H3ClO2S.H2O/c7-4-1-6(10-3-4)5(9)2-8;/h1-3H;1H2
InChIKeyMPLUXDOWWGNRFD-UHFFFAOYSA-N
MW192.62 g/mol
LogP0.96
Rot. Bonds2

About 2-(4-chlorothiophen-2-yl)-2-oxoacetaldehyde;hydrate

2-(4-chlorothiophen-2-yl)-2-oxoacetaldehyde;hydrate (PubChem CID 171098887) has the molecular formula C6H5ClO3S and a molecular weight of 192.62 g/mol. Its IUPAC name is 2-(4-chlorothiophen-2-yl)-2-oxoacetaldehyde;hydrate.

Molecular Properties

Compound Name2-(4-chlorothiophen-2-yl)-2-oxoacetaldehyde;hydrate
PubChem CID171098887
Molecular FormulaC6H5ClO3S
Molecular Weight192.62 g/mol
Exact Mass191.96
IUPAC Name2-(4-chlorothiophen-2-yl)-2-oxoacetaldehyde;hydrate
SMILESO.O=CC(=O)c1cc(Cl)cs1
InChIInChI=1S/C6H3ClO2S.H2O/c7-4-1-6(10-3-4)5(9)2-8;/h1-3H;1H2
InChIKeyMPLUXDOWWGNRFD-UHFFFAOYSA-N
XLogP0.96
TPSA65.64 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.62
LogP ≤ 50.96
H-Bond Donors ≤ 50
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 2-(4-chlorothiophen-2-yl)-2-oxoacetaldehyde;hydrate?
The IUPAC name of 2-(4-chlorothiophen-2-yl)-2-oxoacetaldehyde;hydrate (CID 171098887) is 2-(4-chlorothiophen-2-yl)-2-oxoacetaldehyde;hydrate.
What is the SMILES notation for 2-(4-chlorothiophen-2-yl)-2-oxoacetaldehyde;hydrate?
The canonical SMILES for 2-(4-chlorothiophen-2-yl)-2-oxoacetaldehyde;hydrate is O.O=CC(=O)c1cc(Cl)cs1.
What is the InChIKey of 2-(4-chlorothiophen-2-yl)-2-oxoacetaldehyde;hydrate?
The InChIKey is MPLUXDOWWGNRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClO2S.H2O/c7-4-1-6(10-3-4)5(9)2-8;/h1-3H;1H2.
What are the key properties of 2-(4-chlorothiophen-2-yl)-2-oxoacetaldehyde;hydrate?
2-(4-chlorothiophen-2-yl)-2-oxoacetaldehyde;hydrate has a molecular weight of 192.62 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorothiophen-2-yl)-2-oxoacetaldehyde;hydrate is sourced from PubChem (CID 171098887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).