1-benzylsulfanyl-3-bromo-2-(trifluoromethyl)benzene

C14H10BrF3S — CID 67155259

IUPAC1-benzylsulfanyl-3-bromo-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1c(Br)cccc1SCc1ccccc1
InChIInChI=1S/C14H10BrF3S/c15-11-7-4-8-12(13(11)14(16,17)18)19-9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyYONVWZHDQPZCER-UHFFFAOYSA-N
MW347.20 g/mol
LogP5.76
Rot. Bonds3

About 1-benzylsulfanyl-3-bromo-2-(trifluoromethyl)benzene

1-benzylsulfanyl-3-bromo-2-(trifluoromethyl)benzene (PubChem CID 67155259) has the molecular formula C14H10BrF3S and a molecular weight of 347.20 g/mol. Its IUPAC name is 1-benzylsulfanyl-3-bromo-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-benzylsulfanyl-3-bromo-2-(trifluoromethyl)benzene
PubChem CID67155259
Molecular FormulaC14H10BrF3S
Molecular Weight347.20 g/mol
Exact Mass345.96
IUPAC Name1-benzylsulfanyl-3-bromo-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1c(Br)cccc1SCc1ccccc1
InChIInChI=1S/C14H10BrF3S/c15-11-7-4-8-12(13(11)14(16,17)18)19-9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyYONVWZHDQPZCER-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.20
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-3-bromo-2-(trifluoromethyl)benzene?
The IUPAC name of 1-benzylsulfanyl-3-bromo-2-(trifluoromethyl)benzene (CID 67155259) is 1-benzylsulfanyl-3-bromo-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-benzylsulfanyl-3-bromo-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-benzylsulfanyl-3-bromo-2-(trifluoromethyl)benzene is FC(F)(F)c1c(Br)cccc1SCc1ccccc1.
What is the InChIKey of 1-benzylsulfanyl-3-bromo-2-(trifluoromethyl)benzene?
The InChIKey is YONVWZHDQPZCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3S/c15-11-7-4-8-12(13(11)14(16,17)18)19-9-10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of 1-benzylsulfanyl-3-bromo-2-(trifluoromethyl)benzene?
1-benzylsulfanyl-3-bromo-2-(trifluoromethyl)benzene has a molecular weight of 347.20 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-3-bromo-2-(trifluoromethyl)benzene is sourced from PubChem (CID 67155259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).