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

C10H16F3NS — CID 66217538

IUPAC8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
SMILESFC(F)(F)C1CCC2NCCCSC2C1
InChIInChI=1S/C10H16F3NS/c11-10(12,13)7-2-3-8-9(6-7)15-5-1-4-14-8/h7-9,14H,1-6H2
InChIKeyRGTBZMSSEIUARA-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.81
Rot. Bonds

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

8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine (PubChem CID 66217538) has the molecular formula C10H16F3NS and a molecular weight of 239.31 g/mol. Its IUPAC name is 8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine.

Molecular Properties

Compound Name8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
PubChem CID66217538
Molecular FormulaC10H16F3NS
Molecular Weight239.31 g/mol
Exact Mass239.10
IUPAC Name8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
SMILESFC(F)(F)C1CCC2NCCCSC2C1
InChIInChI=1S/C10H16F3NS/c11-10(12,13)7-2-3-8-9(6-7)15-5-1-4-14-8/h7-9,14H,1-6H2
InChIKeyRGTBZMSSEIUARA-UHFFFAOYSA-N
XLogP2.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine?
The IUPAC name of 8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine (CID 66217538) is 8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine.
What is the SMILES notation for 8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine?
The canonical SMILES for 8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine is FC(F)(F)C1CCC2NCCCSC2C1.
What is the InChIKey of 8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine?
The InChIKey is RGTBZMSSEIUARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NS/c11-10(12,13)7-2-3-8-9(6-7)15-5-1-4-14-8/h7-9,14H,1-6H2.
What are the key properties of 8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine?
8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine has a molecular weight of 239.31 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine is sourced from PubChem (CID 66217538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).