1-bromo-2-methoxy-5-methylsulfanyl-4-(trifluoromethyl)benzene

C9H8BrF3OS — CID 166108119

IUPAC1-bromo-2-methoxy-5-methylsulfanyl-4-(trifluoromethyl)benzene
SMILESCOc1cc(C(F)(F)F)c(SC)cc1Br
InChIInChI=1S/C9H8BrF3OS/c1-14-7-3-5(9(11,12)13)8(15-2)4-6(7)10/h3-4H,1-2H3
InChIKeyCCYZOYPUJJCOMW-UHFFFAOYSA-N
MW301.13 g/mol
LogP4.20
Rot. Bonds2

About 1-bromo-2-methoxy-5-methylsulfanyl-4-(trifluoromethyl)benzene

1-bromo-2-methoxy-5-methylsulfanyl-4-(trifluoromethyl)benzene (PubChem CID 166108119) has the molecular formula C9H8BrF3OS and a molecular weight of 301.13 g/mol. Its IUPAC name is 1-bromo-2-methoxy-5-methylsulfanyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-methoxy-5-methylsulfanyl-4-(trifluoromethyl)benzene
PubChem CID166108119
Molecular FormulaC9H8BrF3OS
Molecular Weight301.13 g/mol
Exact Mass299.94
IUPAC Name1-bromo-2-methoxy-5-methylsulfanyl-4-(trifluoromethyl)benzene
SMILESCOc1cc(C(F)(F)F)c(SC)cc1Br
InChIInChI=1S/C9H8BrF3OS/c1-14-7-3-5(9(11,12)13)8(15-2)4-6(7)10/h3-4H,1-2H3
InChIKeyCCYZOYPUJJCOMW-UHFFFAOYSA-N
XLogP4.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-2,4-dimethoxy-5-(trifluoromethyl)benzene
CID 131371239
5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile
CID 117449217
1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene
CID 171000191
4-methylsulfanyl-5-(trifluoromethyl)benzene-1,2-diamine
CID 134459780
6-bromo-5-methoxy-3-(trifluoromethyl)-1-benzofuran
CID 166609344
1-bromo-2-methoxy-3-methylsulfanyl-5-(trifluoromethyl)benzene
CID 164895108
1-bromo-4-(bromomethyl)-5-methoxy-2-(trifluoromethyl)benzene
CID 171003728
2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171003527
(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312687
2-(2,5-dimethoxy-4-methylsulfanylphenyl)-2,2-difluoroethanol
CID 116841207
1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
sodium;1-bromo-5-fluoro-4-nitro-2-(trifluoromethyl)benzene;1-bromo-5-methoxy-4-nitro-2-(trifluoromethyl)benzene;methanolate
CID 167640120

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxy-5-methylsulfanyl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-2-methoxy-5-methylsulfanyl-4-(trifluoromethyl)benzene (CID 166108119) is 1-bromo-2-methoxy-5-methylsulfanyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-2-methoxy-5-methylsulfanyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-2-methoxy-5-methylsulfanyl-4-(trifluoromethyl)benzene is COc1cc(C(F)(F)F)c(SC)cc1Br.
What is the InChIKey of 1-bromo-2-methoxy-5-methylsulfanyl-4-(trifluoromethyl)benzene?
The InChIKey is CCYZOYPUJJCOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3OS/c1-14-7-3-5(9(11,12)13)8(15-2)4-6(7)10/h3-4H,1-2H3.
What are the key properties of 1-bromo-2-methoxy-5-methylsulfanyl-4-(trifluoromethyl)benzene?
1-bromo-2-methoxy-5-methylsulfanyl-4-(trifluoromethyl)benzene has a molecular weight of 301.13 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxy-5-methylsulfanyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 166108119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).