1-bromo-3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzene

C14H10BrF3S — CID 19764849

IUPAC1-bromo-3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzene
SMILESCc1ccc(Sc2cc(Br)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H10BrF3S/c1-9-2-4-12(5-3-9)19-13-7-10(14(16,17)18)6-11(15)8-13/h2-8H,1H3
InChIKeyYISKYZBBBRJYSE-UHFFFAOYSA-N
MW347.20 g/mol
LogP5.93
Rot. Bonds2

About 1-bromo-3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzene

1-bromo-3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzene (PubChem CID 19764849) has the molecular formula C14H10BrF3S and a molecular weight of 347.20 g/mol. Its IUPAC name is 1-bromo-3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzene
PubChem CID19764849
Molecular FormulaC14H10BrF3S
Molecular Weight347.20 g/mol
Exact Mass345.96
IUPAC Name1-bromo-3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzene
SMILESCc1ccc(Sc2cc(Br)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H10BrF3S/c1-9-2-4-12(5-3-9)19-13-7-10(14(16,17)18)6-11(15)8-13/h2-8H,1H3
InChIKeyYISKYZBBBRJYSE-UHFFFAOYSA-N
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.20
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzene (CID 19764849) is 1-bromo-3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzene is Cc1ccc(Sc2cc(Br)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-bromo-3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzene?
The InChIKey is YISKYZBBBRJYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3S/c1-9-2-4-12(5-3-9)19-13-7-10(14(16,17)18)6-11(15)8-13/h2-8H,1H3.
What are the key properties of 1-bromo-3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzene?
1-bromo-3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzene has a molecular weight of 347.20 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzene is sourced from PubChem (CID 19764849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).