5-methyl-3-[4-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide

C13H16F3NO2S — CID 66234218

IUPAC5-methyl-3-[4-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide
SMILESCC1CCS(=O)(=O)CC(c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C13H16F3NO2S/c1-9-6-7-20(18,19)8-12(17-9)10-2-4-11(5-3-10)13(14,15)16/h2-5,9,12,17H,6-8H2,1H3
InChIKeyOOJZZDGRIWDQAU-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.54
Rot. Bonds1

About 5-methyl-3-[4-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide

5-methyl-3-[4-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide (PubChem CID 66234218) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 5-methyl-3-[4-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name5-methyl-3-[4-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide
PubChem CID66234218
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name5-methyl-3-[4-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide
SMILESCC1CCS(=O)(=O)CC(c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C13H16F3NO2S/c1-9-6-7-20(18,19)8-12(17-9)10-2-4-11(5-3-10)13(14,15)16/h2-5,9,12,17H,6-8H2,1H3
InChIKeyOOJZZDGRIWDQAU-UHFFFAOYSA-N
XLogP2.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-3-(4-methylphenyl)-1,4-thiazepane 1,1-dioxide
CID 66232409
3-(3,4-dimethylphenyl)-5-methyl-1,4-thiazepane 1,1-dioxide
CID 66233319
3-methyl-5-(4-methylphenyl)-1,4-thiazinane 1,1-dioxide
CID 66218189
2-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrrolidine
CID 144649311
5-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide
CID 66233318
3-[4-(difluoromethoxy)phenyl]-5-methyl-1,4-thiazinane 1,1-dioxide
CID 66218686
5-(4-tert-butylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
CID 65170871
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-thiazinane 1,1-dioxide
CID 66217458
1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 64904975
(4S)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 124509749
1-[(1R,2R)-2-methylcyclopropyl]-4-(trifluoromethyl)benzene
CID 11063442

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[4-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 5-methyl-3-[4-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide (CID 66234218) is 5-methyl-3-[4-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 5-methyl-3-[4-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 5-methyl-3-[4-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide is CC1CCS(=O)(=O)CC(c2ccc(C(F)(F)F)cc2)N1.
What is the InChIKey of 5-methyl-3-[4-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide?
The InChIKey is OOJZZDGRIWDQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-9-6-7-20(18,19)8-12(17-9)10-2-4-11(5-3-10)13(14,15)16/h2-5,9,12,17H,6-8H2,1H3.
What are the key properties of 5-methyl-3-[4-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide?
5-methyl-3-[4-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide has a molecular weight of 307.34 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[4-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 66234218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).