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

C16H12ClFOS — CID 6162153

IUPAC(E)-3-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/Sc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C16H12ClFOS/c1-11-2-4-12(5-3-11)15(19)8-9-20-16-7-6-13(18)10-14(16)17/h2-10H,1H3/b9-8+
InChIKeyNIJNAEHUUPVKFD-CMDGGOBGSA-N
MW306.79 g/mol
LogP5.28
Rot. Bonds4

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

(E)-3-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 6162153) has the molecular formula C16H12ClFOS and a molecular weight of 306.79 g/mol. Its IUPAC name is (E)-3-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID6162153
Molecular FormulaC16H12ClFOS
Molecular Weight306.79 g/mol
Exact Mass306.03
IUPAC Name(E)-3-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/Sc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C16H12ClFOS/c1-11-2-4-12(5-3-11)15(19)8-9-20-16-7-6-13(18)10-14(16)17/h2-10H,1H3/b9-8+
InChIKeyNIJNAEHUUPVKFD-CMDGGOBGSA-N
XLogP5.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.79
LogP ≤ 55.28
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

(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-(3-chloro-4-fluorophenyl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one
CID 6158591
3-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one
CID 565647
(E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 5370790
3-(2,5-dichlorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one
CID 2801839
(2-chloro-4-fluorophenyl)-(4-methyl-2-methylsulfanylphenyl)methanone
CID 142346682
(E)-1-(4-fluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-en-1-one
CID 129175102
(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092
[4-[2-chloro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium
CID 22619549
(4-fluoro-2-methylphenyl)-(4-methylphenyl)methanone
CID 12739979
(E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 138963100

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-methylphenyl)prop-2-en-1-one (CID 6162153) is (E)-3-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/Sc2ccc(F)cc2Cl)cc1.
What is the InChIKey of (E)-3-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is NIJNAEHUUPVKFD-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H12ClFOS/c1-11-2-4-12(5-3-11)15(19)8-9-20-16-7-6-13(18)10-14(16)17/h2-10H,1H3/b9-8+.
What are the key properties of (E)-3-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 306.79 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 6162153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).