3-[3-(4-chlorophenyl)thiophen-2-yl]propanal

C13H11ClOS — CID 22750360

IUPAC3-[3-(4-chlorophenyl)thiophen-2-yl]propanal
SMILESO=CCCc1sccc1-c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClOS/c14-11-5-3-10(4-6-11)12-7-9-16-13(12)2-1-8-15/h3-9H,1-2H2
InChIKeyADGXJWHQDDJJSY-UHFFFAOYSA-N
MW250.75 g/mol
LogP4.20
Rot. Bonds4

About 3-[3-(4-chlorophenyl)thiophen-2-yl]propanal

3-[3-(4-chlorophenyl)thiophen-2-yl]propanal (PubChem CID 22750360) has the molecular formula C13H11ClOS and a molecular weight of 250.75 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)thiophen-2-yl]propanal.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)thiophen-2-yl]propanal
PubChem CID22750360
Molecular FormulaC13H11ClOS
Molecular Weight250.75 g/mol
Exact Mass250.02
IUPAC Name3-[3-(4-chlorophenyl)thiophen-2-yl]propanal
SMILESO=CCCc1sccc1-c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClOS/c14-11-5-3-10(4-6-11)12-7-9-16-13(12)2-1-8-15/h3-9H,1-2H2
InChIKeyADGXJWHQDDJJSY-UHFFFAOYSA-N
XLogP4.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)thiophen-2-yl]propanal?
The IUPAC name of 3-[3-(4-chlorophenyl)thiophen-2-yl]propanal (CID 22750360) is 3-[3-(4-chlorophenyl)thiophen-2-yl]propanal.
What is the SMILES notation for 3-[3-(4-chlorophenyl)thiophen-2-yl]propanal?
The canonical SMILES for 3-[3-(4-chlorophenyl)thiophen-2-yl]propanal is O=CCCc1sccc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[3-(4-chlorophenyl)thiophen-2-yl]propanal?
The InChIKey is ADGXJWHQDDJJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClOS/c14-11-5-3-10(4-6-11)12-7-9-16-13(12)2-1-8-15/h3-9H,1-2H2.
What are the key properties of 3-[3-(4-chlorophenyl)thiophen-2-yl]propanal?
3-[3-(4-chlorophenyl)thiophen-2-yl]propanal has a molecular weight of 250.75 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)thiophen-2-yl]propanal is sourced from PubChem (CID 22750360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).