6-methyl-6-(trifluoromethyl)azepine-2-thiol

C8H8F3NS — CID 163779299

IUPAC6-methyl-6-(trifluoromethyl)azepine-2-thiol
SMILESCC1(C(F)(F)F)C=CC=C(S)N=C1
InChIInChI=1S/C8H8F3NS/c1-7(8(9,10)11)4-2-3-6(13)12-5-7/h2-5,13H,1H3
InChIKeyMNGHHYWDZTUWNW-UHFFFAOYSA-N
MW207.22 g/mol
LogP2.97
Rot. Bonds

About 6-methyl-6-(trifluoromethyl)azepine-2-thiol

6-methyl-6-(trifluoromethyl)azepine-2-thiol (PubChem CID 163779299) has the molecular formula C8H8F3NS and a molecular weight of 207.22 g/mol. Its IUPAC name is 6-methyl-6-(trifluoromethyl)azepine-2-thiol.

Molecular Properties

Compound Name6-methyl-6-(trifluoromethyl)azepine-2-thiol
PubChem CID163779299
Molecular FormulaC8H8F3NS
Molecular Weight207.22 g/mol
Exact Mass207.03
IUPAC Name6-methyl-6-(trifluoromethyl)azepine-2-thiol
SMILESCC1(C(F)(F)F)C=CC=C(S)N=C1
InChIInChI=1S/C8H8F3NS/c1-7(8(9,10)11)4-2-3-6(13)12-5-7/h2-5,13H,1H3
InChIKeyMNGHHYWDZTUWNW-UHFFFAOYSA-N
XLogP2.97
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-Fluoro-3,3-dimethylazepine
CID 143657985
3-(Difluoromethyl)-3,5-dimethylazepine
CID 142253957
3-Methyl-3-(trifluoromethyl)azepine
CID 162585741
3-(Difluoromethyl)-3,5-dimethylazepine;fluoromethane
CID 142253956
4-Ethenyl-6,6-dimethylazepine-3-thiol
CID 143260221
7-Tert-butyl-3-methylazepine-3-thiol
CID 155748437
3,7-Dimethylazepine-3-thiol
CID 166815601

Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-(trifluoromethyl)azepine-2-thiol?
The IUPAC name of 6-methyl-6-(trifluoromethyl)azepine-2-thiol (CID 163779299) is 6-methyl-6-(trifluoromethyl)azepine-2-thiol.
What is the SMILES notation for 6-methyl-6-(trifluoromethyl)azepine-2-thiol?
The canonical SMILES for 6-methyl-6-(trifluoromethyl)azepine-2-thiol is CC1(C(F)(F)F)C=CC=C(S)N=C1.
What is the InChIKey of 6-methyl-6-(trifluoromethyl)azepine-2-thiol?
The InChIKey is MNGHHYWDZTUWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NS/c1-7(8(9,10)11)4-2-3-6(13)12-5-7/h2-5,13H,1H3.
What are the key properties of 6-methyl-6-(trifluoromethyl)azepine-2-thiol?
6-methyl-6-(trifluoromethyl)azepine-2-thiol has a molecular weight of 207.22 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-(trifluoromethyl)azepine-2-thiol is sourced from PubChem (CID 163779299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).