[2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2,6-dichlorophenyl)methanone

C16H13BrCl2OS — CID 146252028

IUPAC[2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2,6-dichlorophenyl)methanone
SMILESCCSCc1ccc(C(=O)c2c(Cl)cccc2Cl)c(Br)c1
InChIInChI=1S/C16H13BrCl2OS/c1-2-21-9-10-6-7-11(12(17)8-10)16(20)15-13(18)4-3-5-14(15)19/h3-8H,2,9H2,1H3
InChIKeyWWOJFOSDJXQPIE-UHFFFAOYSA-N
MW404.16 g/mol
LogP6.24
Rot. Bonds5

About [2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2,6-dichlorophenyl)methanone

[2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2,6-dichlorophenyl)methanone (PubChem CID 146252028) has the molecular formula C16H13BrCl2OS and a molecular weight of 404.16 g/mol. Its IUPAC name is [2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2,6-dichlorophenyl)methanone.

Molecular Properties

Compound Name[2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2,6-dichlorophenyl)methanone
PubChem CID146252028
Molecular FormulaC16H13BrCl2OS
Molecular Weight404.16 g/mol
Exact Mass401.92
IUPAC Name[2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2,6-dichlorophenyl)methanone
SMILESCCSCc1ccc(C(=O)c2c(Cl)cccc2Cl)c(Br)c1
InChIInChI=1S/C16H13BrCl2OS/c1-2-21-9-10-6-7-11(12(17)8-10)16(20)15-13(18)4-3-5-14(15)19/h3-8H,2,9H2,1H3
InChIKeyWWOJFOSDJXQPIE-UHFFFAOYSA-N
XLogP6.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.16
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone;ethane
CID 142346523
1-bromo-2-chloro-4-(ethylsulfanylmethyl)benzene
CID 117220623
[2-bromo-4-(bromomethyl)phenyl]-(2,4-dichlorophenyl)methanone
CID 146240510
4-(ethylsulfanylmethyl)-2-fluorobenzoic acid
CID 106698577
(2,4-dibromophenyl)-(2,3-dichlorophenyl)methanone
CID 107944424
(2-bromo-4-ethylphenyl)-naphthalen-1-ylmethanone
CID 125473498
[2-(3-bromo-2,5,6-trimethoxybenzoyl)phenyl]-(2,6-dichlorophenyl)methanone
CID 141016409
1,3-dichloro-2-(ethylsulfanylmethyl)benzene
CID 59881902
5-(ethylsulfanylmethyl)-2-hydroxybenzoic acid
CID 117222104
(2-bromo-4-methylphenyl)-(2,3,4,6-tetrachlorophenyl)methanone
CID 105349193
(2-chlorophenyl)-(2,4-dibromophenyl)methanone
CID 107944284
(4-butylphenyl)-(2,6-dichlorophenyl)methanone
CID 43160097

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2,6-dichlorophenyl)methanone?
The IUPAC name of [2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2,6-dichlorophenyl)methanone (CID 146252028) is [2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2,6-dichlorophenyl)methanone.
What is the SMILES notation for [2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2,6-dichlorophenyl)methanone?
The canonical SMILES for [2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2,6-dichlorophenyl)methanone is CCSCc1ccc(C(=O)c2c(Cl)cccc2Cl)c(Br)c1.
What is the InChIKey of [2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2,6-dichlorophenyl)methanone?
The InChIKey is WWOJFOSDJXQPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2OS/c1-2-21-9-10-6-7-11(12(17)8-10)16(20)15-13(18)4-3-5-14(15)19/h3-8H,2,9H2,1H3.
What are the key properties of [2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2,6-dichlorophenyl)methanone?
[2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2,6-dichlorophenyl)methanone has a molecular weight of 404.16 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2,6-dichlorophenyl)methanone is sourced from PubChem (CID 146252028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).