1-bromo-2-methyl-4-(trifluoromethylsulfanyl)benzene

C8H6BrF3S — CID 139371746

IUPAC1-bromo-2-methyl-4-(trifluoromethylsulfanyl)benzene
SMILESCc1cc(SC(F)(F)F)ccc1Br
InChIInChI=1S/C8H6BrF3S/c1-5-4-6(2-3-7(5)9)13-8(10,11)12/h2-4H,1H3
InChIKeyDOGMHMRYOCKWBI-UHFFFAOYSA-N
MW271.10 g/mol
LogP4.37
Rot. Bonds1

About 1-bromo-2-methyl-4-(trifluoromethylsulfanyl)benzene

1-bromo-2-methyl-4-(trifluoromethylsulfanyl)benzene (PubChem CID 139371746) has the molecular formula C8H6BrF3S and a molecular weight of 271.10 g/mol. Its IUPAC name is 1-bromo-2-methyl-4-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-bromo-2-methyl-4-(trifluoromethylsulfanyl)benzene
PubChem CID139371746
Molecular FormulaC8H6BrF3S
Molecular Weight271.10 g/mol
Exact Mass269.93
IUPAC Name1-bromo-2-methyl-4-(trifluoromethylsulfanyl)benzene
SMILESCc1cc(SC(F)(F)F)ccc1Br
InChIInChI=1S/C8H6BrF3S/c1-5-4-6(2-3-7(5)9)13-8(10,11)12/h2-4H,1H3
InChIKeyDOGMHMRYOCKWBI-UHFFFAOYSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methyl-4-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-bromo-2-methyl-4-(trifluoromethylsulfanyl)benzene (CID 139371746) is 1-bromo-2-methyl-4-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-bromo-2-methyl-4-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-bromo-2-methyl-4-(trifluoromethylsulfanyl)benzene is Cc1cc(SC(F)(F)F)ccc1Br.
What is the InChIKey of 1-bromo-2-methyl-4-(trifluoromethylsulfanyl)benzene?
The InChIKey is DOGMHMRYOCKWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3S/c1-5-4-6(2-3-7(5)9)13-8(10,11)12/h2-4H,1H3.
What are the key properties of 1-bromo-2-methyl-4-(trifluoromethylsulfanyl)benzene?
1-bromo-2-methyl-4-(trifluoromethylsulfanyl)benzene has a molecular weight of 271.10 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-4-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 139371746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).