3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one

C15H11ClOS — CID 555565

IUPAC3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one
SMILESO=C(C=CSc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C15H11ClOS/c16-13-6-8-14(9-7-13)18-11-10-15(17)12-4-2-1-3-5-12/h1-11H
InChIKeyFDDBYOCZLOQIKX-UHFFFAOYSA-N
MW274.77 g/mol
LogP4.83
Rot. Bonds4

About 3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one

3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one (PubChem CID 555565) has the molecular formula C15H11ClOS and a molecular weight of 274.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one
PubChem CID555565
Molecular FormulaC15H11ClOS
Molecular Weight274.77 g/mol
Exact Mass274.02
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one
SMILESO=C(C=CSc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C15H11ClOS/c16-13-6-8-14(9-7-13)18-11-10-15(17)12-4-2-1-3-5-12/h1-11H
InChIKeyFDDBYOCZLOQIKX-UHFFFAOYSA-N
XLogP4.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 54.83
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 3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one (CID 555565) is 3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one is O=C(C=CSc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one?
The InChIKey is FDDBYOCZLOQIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClOS/c16-13-6-8-14(9-7-13)18-11-10-15(17)12-4-2-1-3-5-12/h1-11H.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one?
3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one has a molecular weight of 274.77 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one is sourced from PubChem (CID 555565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).