2-chloro-3-oxothiophene-2-carbaldehyde

C5H3ClO2S — CID 89234303

IUPAC2-chloro-3-oxothiophene-2-carbaldehyde
SMILESO=CC1(Cl)SC=CC1=O
InChIInChI=1S/C5H3ClO2S/c6-5(3-7)4(8)1-2-9-5/h1-3H
InChIKeyNPHVNZBONRXAGQ-UHFFFAOYSA-N
MW162.60 g/mol
LogP0.95
Rot. Bonds1

About 2-chloro-3-oxothiophene-2-carbaldehyde

2-chloro-3-oxothiophene-2-carbaldehyde (PubChem CID 89234303) has the molecular formula C5H3ClO2S and a molecular weight of 162.60 g/mol. Its IUPAC name is 2-chloro-3-oxothiophene-2-carbaldehyde.

Molecular Properties

Compound Name2-chloro-3-oxothiophene-2-carbaldehyde
PubChem CID89234303
Molecular FormulaC5H3ClO2S
Molecular Weight162.60 g/mol
Exact Mass161.95
IUPAC Name2-chloro-3-oxothiophene-2-carbaldehyde
SMILESO=CC1(Cl)SC=CC1=O
InChIInChI=1S/C5H3ClO2S/c6-5(3-7)4(8)1-2-9-5/h1-3H
InChIKeyNPHVNZBONRXAGQ-UHFFFAOYSA-N
XLogP0.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.60
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-oxothiophene-2-carbaldehyde?
The IUPAC name of 2-chloro-3-oxothiophene-2-carbaldehyde (CID 89234303) is 2-chloro-3-oxothiophene-2-carbaldehyde.
What is the SMILES notation for 2-chloro-3-oxothiophene-2-carbaldehyde?
The canonical SMILES for 2-chloro-3-oxothiophene-2-carbaldehyde is O=CC1(Cl)SC=CC1=O.
What is the InChIKey of 2-chloro-3-oxothiophene-2-carbaldehyde?
The InChIKey is NPHVNZBONRXAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClO2S/c6-5(3-7)4(8)1-2-9-5/h1-3H.
What are the key properties of 2-chloro-3-oxothiophene-2-carbaldehyde?
2-chloro-3-oxothiophene-2-carbaldehyde has a molecular weight of 162.60 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-oxothiophene-2-carbaldehyde is sourced from PubChem (CID 89234303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).