2,4,5-trimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohepta-1,3,5-triene

C12H15F3S — CID 134569633

IUPAC2,4,5-trimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohepta-1,3,5-triene
SMILESCC1=CCC(SCC(F)(F)F)=C(C)C=C1C
InChIInChI=1S/C12H15F3S/c1-8-4-5-11(10(3)6-9(8)2)16-7-12(13,14)15/h4,6H,5,7H2,1-3H3
InChIKeyNTEVQSBWTJFSKR-UHFFFAOYSA-N
MW248.31 g/mol
LogP4.85
Rot. Bonds2

About 2,4,5-trimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohepta-1,3,5-triene

2,4,5-trimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohepta-1,3,5-triene (PubChem CID 134569633) has the molecular formula C12H15F3S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2,4,5-trimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2,4,5-trimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohepta-1,3,5-triene
PubChem CID134569633
Molecular FormulaC12H15F3S
Molecular Weight248.31 g/mol
Exact Mass248.08
IUPAC Name2,4,5-trimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohepta-1,3,5-triene
SMILESCC1=CCC(SCC(F)(F)F)=C(C)C=C1C
InChIInChI=1S/C12H15F3S/c1-8-4-5-11(10(3)6-9(8)2)16-7-12(13,14)15/h4,6H,5,7H2,1-3H3
InChIKeyNTEVQSBWTJFSKR-UHFFFAOYSA-N
XLogP4.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohepta-1,3,5-triene?
The IUPAC name of 2,4,5-trimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohepta-1,3,5-triene (CID 134569633) is 2,4,5-trimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 2,4,5-trimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 2,4,5-trimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohepta-1,3,5-triene is CC1=CCC(SCC(F)(F)F)=C(C)C=C1C.
What is the InChIKey of 2,4,5-trimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohepta-1,3,5-triene?
The InChIKey is NTEVQSBWTJFSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3S/c1-8-4-5-11(10(3)6-9(8)2)16-7-12(13,14)15/h4,6H,5,7H2,1-3H3.
What are the key properties of 2,4,5-trimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohepta-1,3,5-triene?
2,4,5-trimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohepta-1,3,5-triene has a molecular weight of 248.31 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 134569633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).