1-bromo-3-chloro-2-methylsulfanyl-5-(trifluoromethyl)benzene

C8H5BrClF3S — CID 164895812

IUPAC1-bromo-3-chloro-2-methylsulfanyl-5-(trifluoromethyl)benzene
SMILESCSc1c(Cl)cc(C(F)(F)F)cc1Br
InChIInChI=1S/C8H5BrClF3S/c1-14-7-5(9)2-4(3-6(7)10)8(11,12)13/h2-3H,1H3
InChIKeyPWTZULHSFADINY-UHFFFAOYSA-N
MW305.55 g/mol
LogP4.84
Rot. Bonds1

About 1-bromo-3-chloro-2-methylsulfanyl-5-(trifluoromethyl)benzene

1-bromo-3-chloro-2-methylsulfanyl-5-(trifluoromethyl)benzene (PubChem CID 164895812) has the molecular formula C8H5BrClF3S and a molecular weight of 305.55 g/mol. Its IUPAC name is 1-bromo-3-chloro-2-methylsulfanyl-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-chloro-2-methylsulfanyl-5-(trifluoromethyl)benzene
PubChem CID164895812
Molecular FormulaC8H5BrClF3S
Molecular Weight305.55 g/mol
Exact Mass303.89
IUPAC Name1-bromo-3-chloro-2-methylsulfanyl-5-(trifluoromethyl)benzene
SMILESCSc1c(Cl)cc(C(F)(F)F)cc1Br
InChIInChI=1S/C8H5BrClF3S/c1-14-7-5(9)2-4(3-6(7)10)8(11,12)13/h2-3H,1H3
InChIKeyPWTZULHSFADINY-UHFFFAOYSA-N
XLogP4.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.55
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Bromo-2-(2-chloro-4-methyl-phenylsulfanyl)-5-fluoro-benzene
CID 68685357
(6-Bromo-2-chloro-3-(trifluoromethyl)phenyl)(methyl)sulfane
CID 171366067
1-Bromo-5-chloro-3-methyl-2-methylsulfanylbenzene
CID 91473252
3-Bromo-1-chloro-4,5-dimethyl-2-methylsulfanylbenzene
CID 171085178
2-(2-Bromo-6-chloro-4-ethylphenyl)sulfanylacetonitrile
CID 91881708
(2-Bromo-6-chloro-4-methylphenyl)(methyl)sulfane
CID 177683515
(4-Benzyl-2-bromo-6-chlorophenyl)(methyl)sulfane
CID 177688403

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-2-methylsulfanyl-5-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-3-chloro-2-methylsulfanyl-5-(trifluoromethyl)benzene (CID 164895812) is 1-bromo-3-chloro-2-methylsulfanyl-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-3-chloro-2-methylsulfanyl-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-3-chloro-2-methylsulfanyl-5-(trifluoromethyl)benzene is CSc1c(Cl)cc(C(F)(F)F)cc1Br.
What is the InChIKey of 1-bromo-3-chloro-2-methylsulfanyl-5-(trifluoromethyl)benzene?
The InChIKey is PWTZULHSFADINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClF3S/c1-14-7-5(9)2-4(3-6(7)10)8(11,12)13/h2-3H,1H3.
What are the key properties of 1-bromo-3-chloro-2-methylsulfanyl-5-(trifluoromethyl)benzene?
1-bromo-3-chloro-2-methylsulfanyl-5-(trifluoromethyl)benzene has a molecular weight of 305.55 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-2-methylsulfanyl-5-(trifluoromethyl)benzene is sourced from PubChem (CID 164895812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).