3-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide

C11H18F3NO2S — CID 66224834

IUPAC3-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide
SMILESCC1CNC2CCC(C(F)(F)F)CC2S(=O)(=O)C1
InChIInChI=1S/C11H18F3NO2S/c1-7-5-15-9-3-2-8(11(12,13)14)4-10(9)18(16,17)6-7/h7-10,15H,2-6H2,1H3
InChIKeyUBQAIOBNSPJCNU-UHFFFAOYSA-N
MW285.33 g/mol
LogP1.74
Rot. Bonds

About 3-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide

3-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide (PubChem CID 66224834) has the molecular formula C11H18F3NO2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 3-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide.

Molecular Properties

Compound Name3-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide
PubChem CID66224834
Molecular FormulaC11H18F3NO2S
Molecular Weight285.33 g/mol
Exact Mass285.10
IUPAC Name3-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide
SMILESCC1CNC2CCC(C(F)(F)F)CC2S(=O)(=O)C1
InChIInChI=1S/C11H18F3NO2S/c1-7-5-15-9-3-2-8(11(12,13)14)4-10(9)18(16,17)6-7/h7-10,15H,2-6H2,1H3
InChIKeyUBQAIOBNSPJCNU-UHFFFAOYSA-N
XLogP1.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide?
The IUPAC name of 3-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide (CID 66224834) is 3-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide.
What is the SMILES notation for 3-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide?
The canonical SMILES for 3-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide is CC1CNC2CCC(C(F)(F)F)CC2S(=O)(=O)C1.
What is the InChIKey of 3-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide?
The InChIKey is UBQAIOBNSPJCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2S/c1-7-5-15-9-3-2-8(11(12,13)14)4-10(9)18(16,17)6-7/h7-10,15H,2-6H2,1H3.
What are the key properties of 3-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide?
3-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide has a molecular weight of 285.33 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide is sourced from PubChem (CID 66224834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).