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

C10H16F3NOS — CID 66217783

IUPAC8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide
SMILESO=S1CCCNC2CCC(C(F)(F)F)CC21
InChIInChI=1S/C10H16F3NOS/c11-10(12,13)7-2-3-8-9(6-7)16(15)5-1-4-14-8/h7-9,14H,1-6H2
InChIKeyWTKSIEIJQZNIRC-UHFFFAOYSA-N
MW255.30 g/mol
LogP1.83
Rot. Bonds

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

8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide (PubChem CID 66217783) has the molecular formula C10H16F3NOS and a molecular weight of 255.30 g/mol. Its IUPAC name is 8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide.

Molecular Properties

Compound Name8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide
PubChem CID66217783
Molecular FormulaC10H16F3NOS
Molecular Weight255.30 g/mol
Exact Mass255.09
IUPAC Name8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide
SMILESO=S1CCCNC2CCC(C(F)(F)F)CC21
InChIInChI=1S/C10H16F3NOS/c11-10(12,13)7-2-3-8-9(6-7)16(15)5-1-4-14-8/h7-9,14H,1-6H2
InChIKeyWTKSIEIJQZNIRC-UHFFFAOYSA-N
XLogP1.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.83
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 1-oxide?
The IUPAC name of 8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide (CID 66217783) is 8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide.
What is the SMILES notation for 8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide?
The canonical SMILES for 8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide is O=S1CCCNC2CCC(C(F)(F)F)CC21.
What is the InChIKey of 8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide?
The InChIKey is WTKSIEIJQZNIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NOS/c11-10(12,13)7-2-3-8-9(6-7)16(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 1-oxide?
8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide has a molecular weight of 255.30 g/mol, XLogP of 1.83, 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 1-oxide is sourced from PubChem (CID 66217783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).