7-methyl-3-(trifluoromethyl)-1,4-thiazepane

C7H12F3NS — CID 66226271

IUPAC7-methyl-3-(trifluoromethyl)-1,4-thiazepane
SMILESCC1CCNC(C(F)(F)F)CS1
InChIInChI=1S/C7H12F3NS/c1-5-2-3-11-6(4-12-5)7(8,9)10/h5-6,11H,2-4H2,1H3
InChIKeyGCSUMKOZKRZRLP-UHFFFAOYSA-N
MW199.24 g/mol
LogP2.03
Rot. Bonds

About 7-methyl-3-(trifluoromethyl)-1,4-thiazepane

7-methyl-3-(trifluoromethyl)-1,4-thiazepane (PubChem CID 66226271) has the molecular formula C7H12F3NS and a molecular weight of 199.24 g/mol. Its IUPAC name is 7-methyl-3-(trifluoromethyl)-1,4-thiazepane.

Molecular Properties

Compound Name7-methyl-3-(trifluoromethyl)-1,4-thiazepane
PubChem CID66226271
Molecular FormulaC7H12F3NS
Molecular Weight199.24 g/mol
Exact Mass199.06
IUPAC Name7-methyl-3-(trifluoromethyl)-1,4-thiazepane
SMILESCC1CCNC(C(F)(F)F)CS1
InChIInChI=1S/C7H12F3NS/c1-5-2-3-11-6(4-12-5)7(8,9)10/h5-6,11H,2-4H2,1H3
InChIKeyGCSUMKOZKRZRLP-UHFFFAOYSA-N
XLogP2.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-methyl-3-(trifluoromethyl)-1,4-thiazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(trifluoromethyl)-1,4-thiazepane?
The IUPAC name of 7-methyl-3-(trifluoromethyl)-1,4-thiazepane (CID 66226271) is 7-methyl-3-(trifluoromethyl)-1,4-thiazepane.
What is the SMILES notation for 7-methyl-3-(trifluoromethyl)-1,4-thiazepane?
The canonical SMILES for 7-methyl-3-(trifluoromethyl)-1,4-thiazepane is CC1CCNC(C(F)(F)F)CS1.
What is the InChIKey of 7-methyl-3-(trifluoromethyl)-1,4-thiazepane?
The InChIKey is GCSUMKOZKRZRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NS/c1-5-2-3-11-6(4-12-5)7(8,9)10/h5-6,11H,2-4H2,1H3.
What are the key properties of 7-methyl-3-(trifluoromethyl)-1,4-thiazepane?
7-methyl-3-(trifluoromethyl)-1,4-thiazepane has a molecular weight of 199.24 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(trifluoromethyl)-1,4-thiazepane is sourced from PubChem (CID 66226271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).