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

C10H16F3NO2S — CID 66218539

IUPAC8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide
SMILESO=S1(=O)CCCNC2CCC(C(F)(F)F)CC21
InChIInChI=1S/C10H16F3NO2S/c11-10(12,13)7-2-3-8-9(6-7)17(15,16)5-1-4-14-8/h7-9,14H,1-6H2
InChIKeyPWUXTNFROOUUQQ-UHFFFAOYSA-N
MW271.30 g/mol
LogP1.49
Rot. Bonds

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

8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide (PubChem CID 66218539) has the molecular formula C10H16F3NO2S and a molecular weight of 271.30 g/mol. Its IUPAC name is 8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide.

Molecular Properties

Compound Name8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide
PubChem CID66218539
Molecular FormulaC10H16F3NO2S
Molecular Weight271.30 g/mol
Exact Mass271.09
IUPAC Name8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide
SMILESO=S1(=O)CCCNC2CCC(C(F)(F)F)CC21
InChIInChI=1S/C10H16F3NO2S/c11-10(12,13)7-2-3-8-9(6-7)17(15,16)5-1-4-14-8/h7-9,14H,1-6H2
InChIKeyPWUXTNFROOUUQQ-UHFFFAOYSA-N
XLogP1.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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 1,1-dioxide?
The IUPAC name of 8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide (CID 66218539) is 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 8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide?
The canonical SMILES for 8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide is O=S1(=O)CCCNC2CCC(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 1,1-dioxide?
The InChIKey is PWUXTNFROOUUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2S/c11-10(12,13)7-2-3-8-9(6-7)17(15,16)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 1,1-dioxide?
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 271.30 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 3 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 1,1-dioxide is sourced from PubChem (CID 66218539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).