(E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one

C22H16BrClOS — CID 24962921

IUPAC(E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
SMILESCc1ccc(S/C(=C/c2ccc(Cl)cc2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H16BrClOS/c1-15-2-12-20(13-3-15)26-21(14-16-4-10-19(24)11-5-16)22(25)17-6-8-18(23)9-7-17/h2-14H,1H3/b21-14+
InChIKeyNNXBYPNGIROHNO-KGENOOAVSA-N
MW443.79 g/mol
LogP7.43
Rot. Bonds5

About (E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one

(E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one (PubChem CID 24962921) has the molecular formula C22H16BrClOS and a molecular weight of 443.79 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
PubChem CID24962921
Molecular FormulaC22H16BrClOS
Molecular Weight443.79 g/mol
Exact Mass441.98
IUPAC Name(E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
SMILESCc1ccc(S/C(=C/c2ccc(Cl)cc2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H16BrClOS/c1-15-2-12-20(13-3-15)26-21(14-16-4-10-19(24)11-5-16)22(25)17-6-8-18(23)9-7-17/h2-14H,1H3/b21-14+
InChIKeyNNXBYPNGIROHNO-KGENOOAVSA-N
XLogP7.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.79
LogP ≤ 57.43
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-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-en-1-one
CID 68544206
(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 24958182
(E)-1-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24957805
(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962195
(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 24958555
1-(4-bromophenyl)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]prop-2-en-1-one
CID 68539868
(Z)-1-(4-chlorophenyl)-2-[(E)-3-(4-chlorophenyl)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]sulfonyl-3-(4-methylphenyl)prop-2-en-1-one
CID 15358569
1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one
CID 68543469
(Z)-3-(4-chlorophenyl)-2-fluoro-1-(4-methylphenyl)prop-2-en-1-one
CID 102132918
1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 68543126
(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 52943398
(Z)-1-(2-bromophenyl)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one
CID 68540997

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one (CID 24962921) is (E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one is Cc1ccc(S/C(=C/c2ccc(Cl)cc2)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The InChIKey is NNXBYPNGIROHNO-KGENOOAVSA-N. The full InChI is InChI=1S/C22H16BrClOS/c1-15-2-12-20(13-3-15)26-21(14-16-4-10-19(24)11-5-16)22(25)17-6-8-18(23)9-7-17/h2-14H,1H3/b21-14+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one has a molecular weight of 443.79 g/mol, XLogP of 7.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one is sourced from PubChem (CID 24962921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).