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

C7H12F3NOS — CID 66227387

IUPAC7-methyl-3-(trifluoromethyl)-1,4-thiazepane 1-oxide
SMILESCC1CCNC(C(F)(F)F)CS1=O
InChIInChI=1S/C7H12F3NOS/c1-5-2-3-11-6(4-13(5)12)7(8,9)10/h5-6,11H,2-4H2,1H3
InChIKeyVWMMXDZHHJMKLY-UHFFFAOYSA-N
MW215.24 g/mol
LogP1.05
Rot. Bonds

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

7-methyl-3-(trifluoromethyl)-1,4-thiazepane 1-oxide (PubChem CID 66227387) has the molecular formula C7H12F3NOS and a molecular weight of 215.24 g/mol. Its IUPAC name is 7-methyl-3-(trifluoromethyl)-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name7-methyl-3-(trifluoromethyl)-1,4-thiazepane 1-oxide
PubChem CID66227387
Molecular FormulaC7H12F3NOS
Molecular Weight215.24 g/mol
Exact Mass215.06
IUPAC Name7-methyl-3-(trifluoromethyl)-1,4-thiazepane 1-oxide
SMILESCC1CCNC(C(F)(F)F)CS1=O
InChIInChI=1S/C7H12F3NOS/c1-5-2-3-11-6(4-13(5)12)7(8,9)10/h5-6,11H,2-4H2,1H3
InChIKeyVWMMXDZHHJMKLY-UHFFFAOYSA-N
XLogP1.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.24
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(trifluoromethyl)azetidine;hydrochloride
CID 119031729
(2S)-4-methyl-2-(trifluoromethyl)piperidine
CID 161454628
2-(2-fluoropropan-2-yl)azetidine
CID 105427113
(2S,4S)-2-(trifluoromethyl)piperidine-4-carboxylic acid
CID 124547925
3-(2-bromophenyl)-7-methyl-1,4-thiazepane 1-oxide
CID 66227384
3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide
CID 82972936
4-(7-methyl-1-oxo-1,4-thiazepan-3-yl)benzonitrile
CID 66227383
3,3-dimethyl-5-(trifluoromethyl)-1,4-thiazinane 1-oxide
CID 66229940
2-(2-fluoropropan-2-yl)-4-methylpiperidine
CID 171096170
(2S,3S)-2-methyl-3-(trifluoromethyl)pyrrolidine
CID 98041373
3-methyl-2-(trifluoromethyl)pyrrolidine
CID 82595109
2-(trifluoromethyl)piperidine;hydrochloride
CID 66570552

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(trifluoromethyl)-1,4-thiazepane 1-oxide?
The IUPAC name of 7-methyl-3-(trifluoromethyl)-1,4-thiazepane 1-oxide (CID 66227387) is 7-methyl-3-(trifluoromethyl)-1,4-thiazepane 1-oxide.
What is the SMILES notation for 7-methyl-3-(trifluoromethyl)-1,4-thiazepane 1-oxide?
The canonical SMILES for 7-methyl-3-(trifluoromethyl)-1,4-thiazepane 1-oxide is CC1CCNC(C(F)(F)F)CS1=O.
What is the InChIKey of 7-methyl-3-(trifluoromethyl)-1,4-thiazepane 1-oxide?
The InChIKey is VWMMXDZHHJMKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NOS/c1-5-2-3-11-6(4-13(5)12)7(8,9)10/h5-6,11H,2-4H2,1H3.
What are the key properties of 7-methyl-3-(trifluoromethyl)-1,4-thiazepane 1-oxide?
7-methyl-3-(trifluoromethyl)-1,4-thiazepane 1-oxide has a molecular weight of 215.24 g/mol, XLogP of 1.05, 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 1-oxide is sourced from PubChem (CID 66227387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).