2-methyl-5-(trifluoromethylsulfanyl)-1H-azepine

C8H8F3NS — CID 135160329

IUPAC2-methyl-5-(trifluoromethylsulfanyl)-1H-azepine
SMILESCC1=CC=C(SC(F)(F)F)C=CN1
InChIInChI=1S/C8H8F3NS/c1-6-2-3-7(4-5-12-6)13-8(9,10)11/h2-5,12H,1H3
InChIKeyLHIJNFMYXZXQPV-UHFFFAOYSA-N
MW207.22 g/mol
LogP3.14
Rot. Bonds1

About 2-methyl-5-(trifluoromethylsulfanyl)-1H-azepine

2-methyl-5-(trifluoromethylsulfanyl)-1H-azepine (PubChem CID 135160329) has the molecular formula C8H8F3NS and a molecular weight of 207.22 g/mol. Its IUPAC name is 2-methyl-5-(trifluoromethylsulfanyl)-1H-azepine.

Molecular Properties

Compound Name2-methyl-5-(trifluoromethylsulfanyl)-1H-azepine
PubChem CID135160329
Molecular FormulaC8H8F3NS
Molecular Weight207.22 g/mol
Exact Mass207.03
IUPAC Name2-methyl-5-(trifluoromethylsulfanyl)-1H-azepine
SMILESCC1=CC=C(SC(F)(F)F)C=CN1
InChIInChI=1S/C8H8F3NS/c1-6-2-3-7(4-5-12-6)13-8(9,10)11/h2-5,12H,1H3
InChIKeyLHIJNFMYXZXQPV-UHFFFAOYSA-N
XLogP3.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(trifluoromethylsulfanyl)-1H-azepine?
The IUPAC name of 2-methyl-5-(trifluoromethylsulfanyl)-1H-azepine (CID 135160329) is 2-methyl-5-(trifluoromethylsulfanyl)-1H-azepine.
What is the SMILES notation for 2-methyl-5-(trifluoromethylsulfanyl)-1H-azepine?
The canonical SMILES for 2-methyl-5-(trifluoromethylsulfanyl)-1H-azepine is CC1=CC=C(SC(F)(F)F)C=CN1.
What is the InChIKey of 2-methyl-5-(trifluoromethylsulfanyl)-1H-azepine?
The InChIKey is LHIJNFMYXZXQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NS/c1-6-2-3-7(4-5-12-6)13-8(9,10)11/h2-5,12H,1H3.
What are the key properties of 2-methyl-5-(trifluoromethylsulfanyl)-1H-azepine?
2-methyl-5-(trifluoromethylsulfanyl)-1H-azepine has a molecular weight of 207.22 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(trifluoromethylsulfanyl)-1H-azepine is sourced from PubChem (CID 135160329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).