(Z)-3-chloro-3-phenyl-1-thiophen-2-ylprop-2-en-1-one

C13H9ClOS — CID 101466364

IUPAC(Z)-3-chloro-3-phenyl-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C(\Cl)c1ccccc1)c1cccs1
InChIInChI=1S/C13H9ClOS/c14-11(10-5-2-1-3-6-10)9-12(15)13-7-4-8-16-13/h1-9H/b11-9-
InChIKeyNWBFRXCLUQWAET-LUAWRHEFSA-N
MW248.73 g/mol
LogP4.21
Rot. Bonds3

About (Z)-3-chloro-3-phenyl-1-thiophen-2-ylprop-2-en-1-one

(Z)-3-chloro-3-phenyl-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 101466364) has the molecular formula C13H9ClOS and a molecular weight of 248.73 g/mol. Its IUPAC name is (Z)-3-chloro-3-phenyl-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-chloro-3-phenyl-1-thiophen-2-ylprop-2-en-1-one
PubChem CID101466364
Molecular FormulaC13H9ClOS
Molecular Weight248.73 g/mol
Exact Mass248.01
IUPAC Name(Z)-3-chloro-3-phenyl-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C(\Cl)c1ccccc1)c1cccs1
InChIInChI=1S/C13H9ClOS/c14-11(10-5-2-1-3-6-10)9-12(15)13-7-4-8-16-13/h1-9H/b11-9-
InChIKeyNWBFRXCLUQWAET-LUAWRHEFSA-N
XLogP4.21
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 ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-3-phenyl-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (Z)-3-chloro-3-phenyl-1-thiophen-2-ylprop-2-en-1-one (CID 101466364) is (Z)-3-chloro-3-phenyl-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-chloro-3-phenyl-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (Z)-3-chloro-3-phenyl-1-thiophen-2-ylprop-2-en-1-one is O=C(/C=C(\Cl)c1ccccc1)c1cccs1.
What is the InChIKey of (Z)-3-chloro-3-phenyl-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is NWBFRXCLUQWAET-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H9ClOS/c14-11(10-5-2-1-3-6-10)9-12(15)13-7-4-8-16-13/h1-9H/b11-9-.
What are the key properties of (Z)-3-chloro-3-phenyl-1-thiophen-2-ylprop-2-en-1-one?
(Z)-3-chloro-3-phenyl-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 248.73 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-3-phenyl-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 101466364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).