3-benzylsulfanyl-1-bromo-2-chloro-4-(trifluoromethoxy)benzene

C14H9BrClF3OS — CID 166124488

IUPAC3-benzylsulfanyl-1-bromo-2-chloro-4-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccc(Br)c(Cl)c1SCc1ccccc1
InChIInChI=1S/C14H9BrClF3OS/c15-10-6-7-11(20-14(17,18)19)13(12(10)16)21-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeySLIAICYZDWZFOI-UHFFFAOYSA-N
MW397.64 g/mol
LogP6.29
Rot. Bonds4

About 3-benzylsulfanyl-1-bromo-2-chloro-4-(trifluoromethoxy)benzene

3-benzylsulfanyl-1-bromo-2-chloro-4-(trifluoromethoxy)benzene (PubChem CID 166124488) has the molecular formula C14H9BrClF3OS and a molecular weight of 397.64 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-bromo-2-chloro-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name3-benzylsulfanyl-1-bromo-2-chloro-4-(trifluoromethoxy)benzene
PubChem CID166124488
Molecular FormulaC14H9BrClF3OS
Molecular Weight397.64 g/mol
Exact Mass395.92
IUPAC Name3-benzylsulfanyl-1-bromo-2-chloro-4-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccc(Br)c(Cl)c1SCc1ccccc1
InChIInChI=1S/C14H9BrClF3OS/c15-10-6-7-11(20-14(17,18)19)13(12(10)16)21-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeySLIAICYZDWZFOI-UHFFFAOYSA-N
XLogP6.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.64
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-bromo-2-chloro-4-(trifluoromethoxy)benzene?
The IUPAC name of 3-benzylsulfanyl-1-bromo-2-chloro-4-(trifluoromethoxy)benzene (CID 166124488) is 3-benzylsulfanyl-1-bromo-2-chloro-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 3-benzylsulfanyl-1-bromo-2-chloro-4-(trifluoromethoxy)benzene?
The canonical SMILES for 3-benzylsulfanyl-1-bromo-2-chloro-4-(trifluoromethoxy)benzene is FC(F)(F)Oc1ccc(Br)c(Cl)c1SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-1-bromo-2-chloro-4-(trifluoromethoxy)benzene?
The InChIKey is SLIAICYZDWZFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF3OS/c15-10-6-7-11(20-14(17,18)19)13(12(10)16)21-8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 3-benzylsulfanyl-1-bromo-2-chloro-4-(trifluoromethoxy)benzene?
3-benzylsulfanyl-1-bromo-2-chloro-4-(trifluoromethoxy)benzene has a molecular weight of 397.64 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-bromo-2-chloro-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 166124488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).