6-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide

C13H16F3NO2S — CID 66225503

IUPAC6-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide
SMILESCC1CNC(c2ccc(OC(F)(F)F)cc2)CS(=O)C1
InChIInChI=1S/C13H16F3NO2S/c1-9-6-17-12(8-20(18)7-9)10-2-4-11(5-3-10)19-13(14,15)16/h2-5,9,12,17H,6-8H2,1H3
InChIKeyLLIXQRRREVXTIY-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.61
Rot. Bonds2

About 6-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide

6-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide (PubChem CID 66225503) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 6-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name6-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide
PubChem CID66225503
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name6-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide
SMILESCC1CNC(c2ccc(OC(F)(F)F)cc2)CS(=O)C1
InChIInChI=1S/C13H16F3NO2S/c1-9-6-17-12(8-20(18)7-9)10-2-4-11(5-3-10)19-13(14,15)16/h2-5,9,12,17H,6-8H2,1H3
InChIKeyLLIXQRRREVXTIY-UHFFFAOYSA-N
XLogP2.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluorophenyl)-6-methyl-1,4-thiazepane 1-oxide
CID 66226175
5-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide
CID 66234430
cis-(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid
CID 51888095
6-methyl-2-[4-(trifluoromethoxy)phenyl]-1,4-oxazepane
CID 65034952
3-[4-(trifluoromethoxy)phenyl]morpholine;hydrochloride
CID 154810211
6-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazinane
CID 66224206
2-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 154531292
3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane
CID 66218272
cis-(1R,2R)-2-[4-(trifluoromethoxy)phenyl]cyclopropan-1-amine
CID 51888219
2-[4-(trifluoromethoxy)phenyl]cyclopropan-1-amine
CID 22619922
1-(3-methylcyclobutyl)oxy-4-(trifluoromethoxy)benzene
CID 167570136
3-[4-(difluoromethoxy)phenyl]-1,4-thiazepane 1-oxide
CID 66219757

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide?
The IUPAC name of 6-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide (CID 66225503) is 6-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide.
What is the SMILES notation for 6-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide?
The canonical SMILES for 6-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide is CC1CNC(c2ccc(OC(F)(F)F)cc2)CS(=O)C1.
What is the InChIKey of 6-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide?
The InChIKey is LLIXQRRREVXTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-9-6-17-12(8-20(18)7-9)10-2-4-11(5-3-10)19-13(14,15)16/h2-5,9,12,17H,6-8H2,1H3.
What are the key properties of 6-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide?
6-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide has a molecular weight of 307.34 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide is sourced from PubChem (CID 66225503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).