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

C7H12F3NO2S — CID 66233318

IUPAC5-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide
SMILESCC1CCS(=O)(=O)CC(C(F)(F)F)N1
InChIInChI=1S/C7H12F3NO2S/c1-5-2-3-14(12,13)4-6(11-5)7(8,9)10/h5-6,11H,2-4H2,1H3
InChIKeyHHDJSOIZPAUEMY-UHFFFAOYSA-N
MW231.24 g/mol
LogP0.71
Rot. Bonds

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

5-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide (PubChem CID 66233318) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is 5-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name5-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide
PubChem CID66233318
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC Name5-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide
SMILESCC1CCS(=O)(=O)CC(C(F)(F)F)N1
InChIInChI=1S/C7H12F3NO2S/c1-5-2-3-14(12,13)4-6(11-5)7(8,9)10/h5-6,11H,2-4H2,1H3
InChIKeyHHDJSOIZPAUEMY-UHFFFAOYSA-N
XLogP0.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,6R)-2-methyl-6-(trifluoromethyl)piperidine
CID 95366768
3-ethyl-5-methyl-1,4-thiazepane 1,1-dioxide
CID 66233541
5-methyl-3-propan-2-yl-1,4-thiazepane 1,1-dioxide
CID 79395756
5-methyl-3-[4-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide
CID 66234218
3-(methoxymethyl)-5-methyl-1,4-thiazepane 1,1-dioxide
CID 107511171
(3R,4R)-3,4-dimethylthiane 1,1-dioxide
CID 58714657
5-methyl-3-(4-methylphenyl)-1,4-thiazepane 1,1-dioxide
CID 66232409
4-methyl-1,1-dioxothiane-3-carboxylic acid
CID 84772401
3-(3,4-dimethylphenyl)-5-methyl-1,4-thiazepane 1,1-dioxide
CID 66233319
1-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroethanamine
CID 131521427
N'-tert-butyl-1,1-dioxothiolane-3-carboximidamide
CID 115337478
O-[2-(1,1-dioxothiolan-3-yl)-2,2-difluoroethyl]hydroxylamine
CID 115029011

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 5-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide (CID 66233318) is 5-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 5-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 5-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide is CC1CCS(=O)(=O)CC(C(F)(F)F)N1.
What is the InChIKey of 5-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide?
The InChIKey is HHDJSOIZPAUEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c1-5-2-3-14(12,13)4-6(11-5)7(8,9)10/h5-6,11H,2-4H2,1H3.
What are the key properties of 5-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide?
5-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide has a molecular weight of 231.24 g/mol, XLogP of 0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 66233318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).