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

C11H18F3NS — CID 66226501

IUPAC2-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
SMILESCC1CCNC2CCC(C(F)(F)F)CC2S1
InChIInChI=1S/C11H18F3NS/c1-7-4-5-15-9-3-2-8(11(12,13)14)6-10(9)16-7/h7-10,15H,2-6H2,1H3
InChIKeyTWRYCPQTFGMTCC-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.20
Rot. Bonds

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

2-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine (PubChem CID 66226501) has the molecular formula C11H18F3NS and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine.

Molecular Properties

Compound Name2-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
PubChem CID66226501
Molecular FormulaC11H18F3NS
Molecular Weight253.33 g/mol
Exact Mass253.11
IUPAC Name2-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
SMILESCC1CCNC2CCC(C(F)(F)F)CC2S1
InChIInChI=1S/C11H18F3NS/c1-7-4-5-15-9-3-2-8(11(12,13)14)6-10(9)16-7/h7-10,15H,2-6H2,1H3
InChIKeyTWRYCPQTFGMTCC-UHFFFAOYSA-N
XLogP3.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine?
The IUPAC name of 2-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine (CID 66226501) is 2-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine.
What is the SMILES notation for 2-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine?
The canonical SMILES for 2-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine is CC1CCNC2CCC(C(F)(F)F)CC2S1.
What is the InChIKey of 2-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine?
The InChIKey is TWRYCPQTFGMTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NS/c1-7-4-5-15-9-3-2-8(11(12,13)14)6-10(9)16-7/h7-10,15H,2-6H2,1H3.
What are the key properties of 2-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine?
2-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine has a molecular weight of 253.33 g/mol, XLogP of 3.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine is sourced from PubChem (CID 66226501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).