4-bromo-1-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzene

C15H12BrF3S — CID 91877716

IUPAC4-bromo-1-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzene
SMILESCCc1ccc(Sc2ccc(Br)cc2C(F)(F)F)cc1
InChIInChI=1S/C15H12BrF3S/c1-2-10-3-6-12(7-4-10)20-14-8-5-11(16)9-13(14)15(17,18)19/h3-9H,2H2,1H3
InChIKeyGULKYCOVQGUZPM-UHFFFAOYSA-N
MW361.23 g/mol
LogP6.18
Rot. Bonds3

About 4-bromo-1-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzene

4-bromo-1-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzene (PubChem CID 91877716) has the molecular formula C15H12BrF3S and a molecular weight of 361.23 g/mol. Its IUPAC name is 4-bromo-1-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-bromo-1-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzene
PubChem CID91877716
Molecular FormulaC15H12BrF3S
Molecular Weight361.23 g/mol
Exact Mass359.98
IUPAC Name4-bromo-1-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzene
SMILESCCc1ccc(Sc2ccc(Br)cc2C(F)(F)F)cc1
InChIInChI=1S/C15H12BrF3S/c1-2-10-3-6-12(7-4-10)20-14-8-5-11(16)9-13(14)15(17,18)19/h3-9H,2H2,1H3
InChIKeyGULKYCOVQGUZPM-UHFFFAOYSA-N
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.23
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzene?
The IUPAC name of 4-bromo-1-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzene (CID 91877716) is 4-bromo-1-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-bromo-1-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-bromo-1-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzene is CCc1ccc(Sc2ccc(Br)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-bromo-1-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzene?
The InChIKey is GULKYCOVQGUZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3S/c1-2-10-3-6-12(7-4-10)20-14-8-5-11(16)9-13(14)15(17,18)19/h3-9H,2H2,1H3.
What are the key properties of 4-bromo-1-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzene?
4-bromo-1-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzene has a molecular weight of 361.23 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 91877716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).