(E)-3-(4-chlorophenyl)sulfanyl-1-(4-iodophenyl)prop-2-en-1-one

C15H10ClIOS — CID 5379747

IUPAC(E)-3-(4-chlorophenyl)sulfanyl-1-(4-iodophenyl)prop-2-en-1-one
SMILESO=C(/C=C/Sc1ccc(Cl)cc1)c1ccc(I)cc1
InChIInChI=1S/C15H10ClIOS/c16-12-3-7-14(8-4-12)19-10-9-15(18)11-1-5-13(17)6-2-11/h1-10H/b10-9+
InChIKeyOHXNYLZMAGCSIL-MDZDMXLPSA-N
MW400.67 g/mol
LogP5.43
Rot. Bonds4

About (E)-3-(4-chlorophenyl)sulfanyl-1-(4-iodophenyl)prop-2-en-1-one

(E)-3-(4-chlorophenyl)sulfanyl-1-(4-iodophenyl)prop-2-en-1-one (PubChem CID 5379747) has the molecular formula C15H10ClIOS and a molecular weight of 400.67 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)sulfanyl-1-(4-iodophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)sulfanyl-1-(4-iodophenyl)prop-2-en-1-one
PubChem CID5379747
Molecular FormulaC15H10ClIOS
Molecular Weight400.67 g/mol
Exact Mass399.92
IUPAC Name(E)-3-(4-chlorophenyl)sulfanyl-1-(4-iodophenyl)prop-2-en-1-one
SMILESO=C(/C=C/Sc1ccc(Cl)cc1)c1ccc(I)cc1
InChIInChI=1S/C15H10ClIOS/c16-12-3-7-14(8-4-12)19-10-9-15(18)11-1-5-13(17)6-2-11/h1-10H/b10-9+
InChIKeyOHXNYLZMAGCSIL-MDZDMXLPSA-N
XLogP5.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.67
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-(4-chlorophenyl)sulfanyl-1-(4-iodophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)sulfanyl-1-(4-iodophenyl)prop-2-en-1-one (CID 5379747) is (E)-3-(4-chlorophenyl)sulfanyl-1-(4-iodophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)sulfanyl-1-(4-iodophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)sulfanyl-1-(4-iodophenyl)prop-2-en-1-one is O=C(/C=C/Sc1ccc(Cl)cc1)c1ccc(I)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)sulfanyl-1-(4-iodophenyl)prop-2-en-1-one?
The InChIKey is OHXNYLZMAGCSIL-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H10ClIOS/c16-12-3-7-14(8-4-12)19-10-9-15(18)11-1-5-13(17)6-2-11/h1-10H/b10-9+.
What are the key properties of (E)-3-(4-chlorophenyl)sulfanyl-1-(4-iodophenyl)prop-2-en-1-one?
(E)-3-(4-chlorophenyl)sulfanyl-1-(4-iodophenyl)prop-2-en-1-one has a molecular weight of 400.67 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)sulfanyl-1-(4-iodophenyl)prop-2-en-1-one is sourced from PubChem (CID 5379747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).