(E)-3-(3-chloro-4-fluorophenyl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one

C15H9ClF2OS — CID 6158591

IUPAC(E)-3-(3-chloro-4-fluorophenyl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/Sc1ccc(F)c(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C15H9ClF2OS/c16-13-9-12(5-6-14(13)18)20-8-7-15(19)10-1-3-11(17)4-2-10/h1-9H/b8-7+
InChIKeyNVBYVRIAGWYOFQ-BQYQJAHWSA-N
MW310.75 g/mol
LogP5.11
Rot. Bonds4

About (E)-3-(3-chloro-4-fluorophenyl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one

(E)-3-(3-chloro-4-fluorophenyl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 6158591) has the molecular formula C15H9ClF2OS and a molecular weight of 310.75 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-fluorophenyl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-fluorophenyl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID6158591
Molecular FormulaC15H9ClF2OS
Molecular Weight310.75 g/mol
Exact Mass310.00
IUPAC Name(E)-3-(3-chloro-4-fluorophenyl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/Sc1ccc(F)c(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C15H9ClF2OS/c16-13-9-12(5-6-14(13)18)20-8-7-15(19)10-1-3-11(17)4-2-10/h1-9H/b8-7+
InChIKeyNVBYVRIAGWYOFQ-BQYQJAHWSA-N
XLogP5.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.75
LogP ≤ 55.11
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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Related Compounds

3-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one
CID 565647
(E)-3-(4-chlorophenyl)sulfanyl-1-(4-iodophenyl)prop-2-en-1-one
CID 5379747
(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 5378306
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 625657
(E)-3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one
CID 5367104
(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1-(4-chlorophenyl)prop-2-en-1-one
CID 6181983
(E)-3-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-methylphenyl)prop-2-en-1-one
CID 6162153
(E)-N-(3-chlorophenyl)-1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-en-1-imine
CID 87604088
1-(3-bromophenyl)-3-(4-chlorophenyl)sulfanylprop-2-en-1-one
CID 554741
3-(2,5-dichlorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one
CID 2801839
2-chloro-1-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)ethanone
CID 82875870
3-(5-chloro-2-hydroxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 876362

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one (CID 6158591) is (E)-3-(3-chloro-4-fluorophenyl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-4-fluorophenyl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-4-fluorophenyl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one is O=C(/C=C/Sc1ccc(F)c(Cl)c1)c1ccc(F)cc1.
What is the InChIKey of (E)-3-(3-chloro-4-fluorophenyl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is NVBYVRIAGWYOFQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H9ClF2OS/c16-13-9-12(5-6-14(13)18)20-8-7-15(19)10-1-3-11(17)4-2-10/h1-9H/b8-7+.
What are the key properties of (E)-3-(3-chloro-4-fluorophenyl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one?
(E)-3-(3-chloro-4-fluorophenyl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 310.75 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-fluorophenyl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 6158591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).