1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one

C25H23ClOS — CID 68543687

IUPAC1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
SMILESCc1ccc(CSC(=Cc2cc(C)ccc2C)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H23ClOS/c1-17-5-8-20(9-6-17)16-28-24(15-22-14-18(2)4-7-19(22)3)25(27)21-10-12-23(26)13-11-21/h4-15H,16H2,1-3H3
InChIKeyASNZKBBBAUBCJI-UHFFFAOYSA-N
MW406.98 g/mol
LogP7.42
Rot. Bonds6

About 1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one

1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one (PubChem CID 68543687) has the molecular formula C25H23ClOS and a molecular weight of 406.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
PubChem CID68543687
Molecular FormulaC25H23ClOS
Molecular Weight406.98 g/mol
Exact Mass406.12
IUPAC Name1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
SMILESCc1ccc(CSC(=Cc2cc(C)ccc2C)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H23ClOS/c1-17-5-8-20(9-6-17)16-28-24(15-22-14-18(2)4-7-19(22)3)25(27)21-10-12-23(26)13-11-21/h4-15H,16H2,1-3H3
InChIKeyASNZKBBBAUBCJI-UHFFFAOYSA-N
XLogP7.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.98
LogP ≤ 57.42
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-fluoro-2-(trifluoromethyl)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 52945691
1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 68540204
1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
CID 68542473
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
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-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-3-ylprop-2-en-1-one
CID 68542168
(E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
CID 52942187
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)propan-1-one
CID 115569366
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide
CID 7582460
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 846748

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one (CID 68543687) is 1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one is Cc1ccc(CSC(=Cc2cc(C)ccc2C)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The InChIKey is ASNZKBBBAUBCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClOS/c1-17-5-8-20(9-6-17)16-28-24(15-22-14-18(2)4-7-19(22)3)25(27)21-10-12-23(26)13-11-21/h4-15H,16H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one has a molecular weight of 406.98 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one is sourced from PubChem (CID 68543687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).