4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene

C10H10BrF3S — CID 163468337

IUPAC4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene
SMILESCCSC1=CCC(C(F)(F)F)=CC=C1Br
InChIInChI=1S/C10H10BrF3S/c1-2-15-9-6-4-7(10(12,13)14)3-5-8(9)11/h3,5-6H,2,4H2,1H3
InChIKeyBUMSZJKTJFSTNA-UHFFFAOYSA-N
MW299.16 g/mol
LogP4.79
Rot. Bonds2

About 4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene

4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene (PubChem CID 163468337) has the molecular formula C10H10BrF3S and a molecular weight of 299.16 g/mol. Its IUPAC name is 4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene
PubChem CID163468337
Molecular FormulaC10H10BrF3S
Molecular Weight299.16 g/mol
Exact Mass297.96
IUPAC Name4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene
SMILESCCSC1=CCC(C(F)(F)F)=CC=C1Br
InChIInChI=1S/C10H10BrF3S/c1-2-15-9-6-4-7(10(12,13)14)3-5-8(9)11/h3,5-6H,2,4H2,1H3
InChIKeyBUMSZJKTJFSTNA-UHFFFAOYSA-N
XLogP4.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,4,5-Trimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohepta-1,3,5-triene
CID 134569633
2-Bromo-4-(2,2-difluoroethylsulfanyl)-1-methylbenzene-5-ide;ethane;tungsten;yttrium
CID 158810328

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene?
The IUPAC name of 4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene (CID 163468337) is 4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene is CCSC1=CCC(C(F)(F)F)=CC=C1Br.
What is the InChIKey of 4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene?
The InChIKey is BUMSZJKTJFSTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3S/c1-2-15-9-6-4-7(10(12,13)14)3-5-8(9)11/h3,5-6H,2,4H2,1H3.
What are the key properties of 4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene?
4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene has a molecular weight of 299.16 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 163468337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).