(E)-3-chloro-3-thiophen-2-ylprop-2-enal

C7H5ClOS — CID 79002205

IUPAC(E)-3-chloro-3-thiophen-2-ylprop-2-enal
SMILESO=C/C=C(/Cl)c1cccs1
InChIInChI=1S/C7H5ClOS/c8-6(3-4-9)7-2-1-5-10-7/h1-5H/b6-3+
InChIKeyKMIKJVMSWFUYAM-ZZXKWVIFSA-N
MW172.64 g/mol
LogP2.53
Rot. Bonds2

About (E)-3-chloro-3-thiophen-2-ylprop-2-enal

(E)-3-chloro-3-thiophen-2-ylprop-2-enal (PubChem CID 79002205) has the molecular formula C7H5ClOS and a molecular weight of 172.64 g/mol. Its IUPAC name is (E)-3-chloro-3-thiophen-2-ylprop-2-enal.

Molecular Properties

Compound Name(E)-3-chloro-3-thiophen-2-ylprop-2-enal
PubChem CID79002205
Molecular FormulaC7H5ClOS
Molecular Weight172.64 g/mol
Exact Mass171.97
IUPAC Name(E)-3-chloro-3-thiophen-2-ylprop-2-enal
SMILESO=C/C=C(/Cl)c1cccs1
InChIInChI=1S/C7H5ClOS/c8-6(3-4-9)7-2-1-5-10-7/h1-5H/b6-3+
InChIKeyKMIKJVMSWFUYAM-ZZXKWVIFSA-N
XLogP2.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.64
LogP ≤ 52.53
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

(E)-2-thiophen-2-ylbut-2-enedial
CID 12654453
(Z)-3-thiophen-2-ylbut-2-enal
CID 87836087
4-oxo-3-thiophen-2-ylpent-2-enal
CID 174361029
2-[(Z)-1-chlorobut-1-enyl]thiophene
CID 102087090
2-[chloro(thiophen-2-yl)methylidene]butanal
CID 53423304
2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214
formyl thiophene-2-carboxylate
CID 22645353
azane;formyl thiophene-2-carboxylate
CID 174676100
3-chloro-2-phenyl-3-thiophen-2-ylprop-2-enal
CID 142762455
N-(methyliminomethyl)thiophene-2-carboximidoyl chloride
CID 118390866
(Z)-3-hydroxy-2-thiophen-2-ylprop-2-enal
CID 119093865
N-formylthiophene-2-carboxamide
CID 2771336

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-3-thiophen-2-ylprop-2-enal?
The IUPAC name of (E)-3-chloro-3-thiophen-2-ylprop-2-enal (CID 79002205) is (E)-3-chloro-3-thiophen-2-ylprop-2-enal.
What is the SMILES notation for (E)-3-chloro-3-thiophen-2-ylprop-2-enal?
The canonical SMILES for (E)-3-chloro-3-thiophen-2-ylprop-2-enal is O=C/C=C(/Cl)c1cccs1.
What is the InChIKey of (E)-3-chloro-3-thiophen-2-ylprop-2-enal?
The InChIKey is KMIKJVMSWFUYAM-ZZXKWVIFSA-N. The full InChI is InChI=1S/C7H5ClOS/c8-6(3-4-9)7-2-1-5-10-7/h1-5H/b6-3+.
What are the key properties of (E)-3-chloro-3-thiophen-2-ylprop-2-enal?
(E)-3-chloro-3-thiophen-2-ylprop-2-enal has a molecular weight of 172.64 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-3-thiophen-2-ylprop-2-enal is sourced from PubChem (CID 79002205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).