1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one

C22H14Cl4OS — CID 68542473

IUPAC1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
SMILESO=C(C(=Cc1cccc(Cl)c1Cl)SCc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H14Cl4OS/c23-17-8-4-14(5-9-17)13-28-20(12-16-2-1-3-19(25)21(16)26)22(27)15-6-10-18(24)11-7-15/h1-12H,13H2
InChIKeyVLGLSFOQIGMQKG-UHFFFAOYSA-N
MW468.23 g/mol
LogP8.46
Rot. Bonds6

About 1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one

1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one (PubChem CID 68542473) has the molecular formula C22H14Cl4OS and a molecular weight of 468.23 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
PubChem CID68542473
Molecular FormulaC22H14Cl4OS
Molecular Weight468.23 g/mol
Exact Mass465.95
IUPAC Name1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
SMILESO=C(C(=Cc1cccc(Cl)c1Cl)SCc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H14Cl4OS/c23-17-8-4-14(5-9-17)13-28-20(12-16-2-1-3-19(25)21(16)26)22(27)15-6-10-18(24)11-7-15/h1-12H,13H2
InChIKeyVLGLSFOQIGMQKG-UHFFFAOYSA-N
XLogP8.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.23
LogP ≤ 58.46
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

1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 68543687
1-(4-bromophenyl)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]prop-2-en-1-one
CID 68539868
1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 68543126
1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 68540204
(E)-1-(4-chlorophenyl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 52945691
1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-3-ylprop-2-en-1-one
CID 68542168
4-[2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid
CID 68542746
(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 52943398
1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 68539980
(Z)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 52940798
S-[(4-chlorophenyl)methyl] chloromethanethioate
CID 57244633
(Z)-3-(2-chlorophenyl)-1-(4-chlorophenyl)-2-methylprop-2-en-1-one
CID 70387335

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one (CID 68542473) is 1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one is O=C(C(=Cc1cccc(Cl)c1Cl)SCc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one?
The InChIKey is VLGLSFOQIGMQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl4OS/c23-17-8-4-14(5-9-17)13-28-20(12-16-2-1-3-19(25)21(16)26)22(27)15-6-10-18(24)11-7-15/h1-12H,13H2.
What are the key properties of 1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one?
1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one has a molecular weight of 468.23 g/mol, XLogP of 8.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 68542473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).