(E)-3-(5-chlorothiophen-2-yl)prop-2-enal

C7H5ClOS — CID 10725877

IUPAC(E)-3-(5-chlorothiophen-2-yl)prop-2-enal
SMILESO=C/C=C/c1ccc(Cl)s1
InChIInChI=1S/C7H5ClOS/c8-7-4-3-6(10-7)2-1-5-9/h1-5H/b2-1+
InChIKeyVVTFJSBWNUMZSZ-OWOJBTEDSA-N
MW172.64 g/mol
LogP2.61
Rot. Bonds2

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

(E)-3-(5-chlorothiophen-2-yl)prop-2-enal (PubChem CID 10725877) has the molecular formula C7H5ClOS and a molecular weight of 172.64 g/mol. Its IUPAC name is (E)-3-(5-chlorothiophen-2-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(5-chlorothiophen-2-yl)prop-2-enal
PubChem CID10725877
Molecular FormulaC7H5ClOS
Molecular Weight172.64 g/mol
Exact Mass171.97
IUPAC Name(E)-3-(5-chlorothiophen-2-yl)prop-2-enal
SMILESO=C/C=C/c1ccc(Cl)s1
InChIInChI=1S/C7H5ClOS/c8-7-4-3-6(10-7)2-1-5-9/h1-5H/b2-1+
InChIKeyVVTFJSBWNUMZSZ-OWOJBTEDSA-N
XLogP2.61
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 ≤ 52.61
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chlorothiophen-2-yl)prop-2-enal?
The IUPAC name of (E)-3-(5-chlorothiophen-2-yl)prop-2-enal (CID 10725877) is (E)-3-(5-chlorothiophen-2-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(5-chlorothiophen-2-yl)prop-2-enal?
The canonical SMILES for (E)-3-(5-chlorothiophen-2-yl)prop-2-enal is O=C/C=C/c1ccc(Cl)s1.
What is the InChIKey of (E)-3-(5-chlorothiophen-2-yl)prop-2-enal?
The InChIKey is VVTFJSBWNUMZSZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H5ClOS/c8-7-4-3-6(10-7)2-1-5-9/h1-5H/b2-1+.
What are the key properties of (E)-3-(5-chlorothiophen-2-yl)prop-2-enal?
(E)-3-(5-chlorothiophen-2-yl)prop-2-enal has a molecular weight of 172.64 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chlorothiophen-2-yl)prop-2-enal is sourced from PubChem (CID 10725877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).