(E)-3-[3-(5-chlorothiophen-2-yl)oxiran-2-yl]prop-2-enal

C9H7ClO2S — CID 19879305

IUPAC(E)-3-[3-(5-chlorothiophen-2-yl)oxiran-2-yl]prop-2-enal
SMILESO=C/C=C/C1OC1c1ccc(Cl)s1
InChIInChI=1S/C9H7ClO2S/c10-8-4-3-7(13-8)9-6(12-9)2-1-5-11/h1-6,9H/b2-1+
InChIKeyFCFXXCHNEVOCIU-OWOJBTEDSA-N
MW214.67 g/mol
LogP2.60
Rot. Bonds3

About (E)-3-[3-(5-chlorothiophen-2-yl)oxiran-2-yl]prop-2-enal

(E)-3-[3-(5-chlorothiophen-2-yl)oxiran-2-yl]prop-2-enal (PubChem CID 19879305) has the molecular formula C9H7ClO2S and a molecular weight of 214.67 g/mol. Its IUPAC name is (E)-3-[3-(5-chlorothiophen-2-yl)oxiran-2-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[3-(5-chlorothiophen-2-yl)oxiran-2-yl]prop-2-enal
PubChem CID19879305
Molecular FormulaC9H7ClO2S
Molecular Weight214.67 g/mol
Exact Mass213.99
IUPAC Name(E)-3-[3-(5-chlorothiophen-2-yl)oxiran-2-yl]prop-2-enal
SMILESO=C/C=C/C1OC1c1ccc(Cl)s1
InChIInChI=1S/C9H7ClO2S/c10-8-4-3-7(13-8)9-6(12-9)2-1-5-11/h1-6,9H/b2-1+
InChIKeyFCFXXCHNEVOCIU-OWOJBTEDSA-N
XLogP2.60
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.67
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(5-chlorothiophen-2-yl)oxiran-2-yl]prop-2-enal?
The IUPAC name of (E)-3-[3-(5-chlorothiophen-2-yl)oxiran-2-yl]prop-2-enal (CID 19879305) is (E)-3-[3-(5-chlorothiophen-2-yl)oxiran-2-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[3-(5-chlorothiophen-2-yl)oxiran-2-yl]prop-2-enal?
The canonical SMILES for (E)-3-[3-(5-chlorothiophen-2-yl)oxiran-2-yl]prop-2-enal is O=C/C=C/C1OC1c1ccc(Cl)s1.
What is the InChIKey of (E)-3-[3-(5-chlorothiophen-2-yl)oxiran-2-yl]prop-2-enal?
The InChIKey is FCFXXCHNEVOCIU-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H7ClO2S/c10-8-4-3-7(13-8)9-6(12-9)2-1-5-11/h1-6,9H/b2-1+.
What are the key properties of (E)-3-[3-(5-chlorothiophen-2-yl)oxiran-2-yl]prop-2-enal?
(E)-3-[3-(5-chlorothiophen-2-yl)oxiran-2-yl]prop-2-enal has a molecular weight of 214.67 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(5-chlorothiophen-2-yl)oxiran-2-yl]prop-2-enal is sourced from PubChem (CID 19879305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).