1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C22H16BrClO2S — CID 68543126

IUPAC1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(C(=Cc1ccc(O)cc1)SCc1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H16BrClO2S/c23-18-7-5-17(6-8-18)22(26)21(13-15-3-11-20(25)12-4-15)27-14-16-1-9-19(24)10-2-16/h1-13,25H,14H2
InChIKeyCVMNLBCYLSYCKB-UHFFFAOYSA-N
MW459.79 g/mol
LogP6.97
Rot. Bonds6

About 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 68543126) has the molecular formula C22H16BrClO2S and a molecular weight of 459.79 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID68543126
Molecular FormulaC22H16BrClO2S
Molecular Weight459.79 g/mol
Exact Mass457.97
IUPAC Name1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(C(=Cc1ccc(O)cc1)SCc1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H16BrClO2S/c23-18-7-5-17(6-8-18)22(26)21(13-15-3-11-20(25)12-4-15)27-14-16-1-9-19(24)10-2-16/h1-13,25H,14H2
InChIKeyCVMNLBCYLSYCKB-UHFFFAOYSA-N
XLogP6.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.79
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 68543126) is 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is O=C(C(=Cc1ccc(O)cc1)SCc1ccc(Cl)cc1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is CVMNLBCYLSYCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClO2S/c23-18-7-5-17(6-8-18)22(26)21(13-15-3-11-20(25)12-4-15)27-14-16-1-9-19(24)10-2-16/h1-13,25H,14H2.
What are the key properties of 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 459.79 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 68543126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).