[2-bromo-4-(methylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone

C15H11BrClFOS — CID 134514598

IUPAC[2-bromo-4-(methylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone
SMILESCSCc1ccc(C(=O)c2ccc(F)cc2Cl)c(Br)c1
InChIInChI=1S/C15H11BrClFOS/c1-20-8-9-2-4-11(13(16)6-9)15(19)12-5-3-10(18)7-14(12)17/h2-7H,8H2,1H3
InChIKeyYYUXUCLMLNUWGB-UHFFFAOYSA-N
MW373.67 g/mol
LogP5.34
Rot. Bonds4

About [2-bromo-4-(methylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone

[2-bromo-4-(methylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone (PubChem CID 134514598) has the molecular formula C15H11BrClFOS and a molecular weight of 373.67 g/mol. Its IUPAC name is [2-bromo-4-(methylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[2-bromo-4-(methylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone
PubChem CID134514598
Molecular FormulaC15H11BrClFOS
Molecular Weight373.67 g/mol
Exact Mass371.94
IUPAC Name[2-bromo-4-(methylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone
SMILESCSCc1ccc(C(=O)c2ccc(F)cc2Cl)c(Br)c1
InChIInChI=1S/C15H11BrClFOS/c1-20-8-9-2-4-11(13(16)6-9)15(19)12-5-3-10(18)7-14(12)17/h2-7H,8H2,1H3
InChIKeyYYUXUCLMLNUWGB-UHFFFAOYSA-N
XLogP5.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.67
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(methylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone?
The IUPAC name of [2-bromo-4-(methylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone (CID 134514598) is [2-bromo-4-(methylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone.
What is the SMILES notation for [2-bromo-4-(methylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone?
The canonical SMILES for [2-bromo-4-(methylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone is CSCc1ccc(C(=O)c2ccc(F)cc2Cl)c(Br)c1.
What is the InChIKey of [2-bromo-4-(methylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone?
The InChIKey is YYUXUCLMLNUWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClFOS/c1-20-8-9-2-4-11(13(16)6-9)15(19)12-5-3-10(18)7-14(12)17/h2-7H,8H2,1H3.
What are the key properties of [2-bromo-4-(methylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone?
[2-bromo-4-(methylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone has a molecular weight of 373.67 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(methylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 134514598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).