3-chloro-2-phenyl-3-thiophen-2-ylprop-2-enal

C13H9ClOS — CID 142762455

IUPAC3-chloro-2-phenyl-3-thiophen-2-ylprop-2-enal
SMILESO=CC(=C(Cl)c1cccs1)c1ccccc1
InChIInChI=1S/C13H9ClOS/c14-13(12-7-4-8-16-12)11(9-15)10-5-2-1-3-6-10/h1-9H
InChIKeyROPKDYYSZMLLNG-UHFFFAOYSA-N
MW248.73 g/mol
LogP4.05
Rot. Bonds3

About 3-chloro-2-phenyl-3-thiophen-2-ylprop-2-enal

3-chloro-2-phenyl-3-thiophen-2-ylprop-2-enal (PubChem CID 142762455) has the molecular formula C13H9ClOS and a molecular weight of 248.73 g/mol. Its IUPAC name is 3-chloro-2-phenyl-3-thiophen-2-ylprop-2-enal.

Molecular Properties

Compound Name3-chloro-2-phenyl-3-thiophen-2-ylprop-2-enal
PubChem CID142762455
Molecular FormulaC13H9ClOS
Molecular Weight248.73 g/mol
Exact Mass248.01
IUPAC Name3-chloro-2-phenyl-3-thiophen-2-ylprop-2-enal
SMILESO=CC(=C(Cl)c1cccs1)c1ccccc1
InChIInChI=1S/C13H9ClOS/c14-13(12-7-4-8-16-12)11(9-15)10-5-2-1-3-6-10/h1-9H
InChIKeyROPKDYYSZMLLNG-UHFFFAOYSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214
2-[chloro(thiophen-2-yl)methylidene]butanal
CID 53423304
1-phenyl-2-thiophen-2-ylethane-1,2-dione
CID 2175267
(E)-3-(2-chlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 43244503
2-[(E)-1,2-diphenyl-2-thiophen-2-ylethenyl]thiophene
CID 10688838
(Z)-3-hydroxy-2-thiophen-2-ylprop-2-enal
CID 119093865
(2E)-3,4,5,5-tetrachloro-2-phenylpenta-2,4-dienal
CID 12619839
(E)-3-chloro-3-thiophen-2-ylprop-2-enal
CID 79002205
(E)-2-thiophen-2-ylbut-2-enedial
CID 12654453
benzoic acid;ethane;1-thiophen-2-ylethanone
CID 158279091
3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enal
CID 135084613
(E)-2-phenyl-3-thiophen-2-ylprop-2-enal
CID 10584747

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-phenyl-3-thiophen-2-ylprop-2-enal?
The IUPAC name of 3-chloro-2-phenyl-3-thiophen-2-ylprop-2-enal (CID 142762455) is 3-chloro-2-phenyl-3-thiophen-2-ylprop-2-enal.
What is the SMILES notation for 3-chloro-2-phenyl-3-thiophen-2-ylprop-2-enal?
The canonical SMILES for 3-chloro-2-phenyl-3-thiophen-2-ylprop-2-enal is O=CC(=C(Cl)c1cccs1)c1ccccc1.
What is the InChIKey of 3-chloro-2-phenyl-3-thiophen-2-ylprop-2-enal?
The InChIKey is ROPKDYYSZMLLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClOS/c14-13(12-7-4-8-16-12)11(9-15)10-5-2-1-3-6-10/h1-9H.
What are the key properties of 3-chloro-2-phenyl-3-thiophen-2-ylprop-2-enal?
3-chloro-2-phenyl-3-thiophen-2-ylprop-2-enal has a molecular weight of 248.73 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-phenyl-3-thiophen-2-ylprop-2-enal is sourced from PubChem (CID 142762455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).