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

C11H18F3NOS — CID 66224693

IUPAC2-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide
SMILESCC1CCNC2CCC(C(F)(F)F)CC2S1=O
InChIInChI=1S/C11H18F3NOS/c1-7-4-5-15-9-3-2-8(11(12,13)14)6-10(9)17(7)16/h7-10,15H,2-6H2,1H3
InChIKeyBMBQMKKXFMXCSL-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.22
Rot. Bonds

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

2-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide (PubChem CID 66224693) has the molecular formula C11H18F3NOS and a molecular weight of 269.33 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 1-oxide.

Molecular Properties

Compound Name2-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide
PubChem CID66224693
Molecular FormulaC11H18F3NOS
Molecular Weight269.33 g/mol
Exact Mass269.11
IUPAC Name2-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide
SMILESCC1CCNC2CCC(C(F)(F)F)CC2S1=O
InChIInChI=1S/C11H18F3NOS/c1-7-4-5-15-9-3-2-8(11(12,13)14)6-10(9)17(7)16/h7-10,15H,2-6H2,1H3
InChIKeyBMBQMKKXFMXCSL-UHFFFAOYSA-N
XLogP2.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.22
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 1-oxide?
The IUPAC name of 2-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide (CID 66224693) is 2-methyl-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 2-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide?
The canonical SMILES for 2-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide is CC1CCNC2CCC(C(F)(F)F)CC2S1=O.
What is the InChIKey of 2-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide?
The InChIKey is BMBQMKKXFMXCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NOS/c1-7-4-5-15-9-3-2-8(11(12,13)14)6-10(9)17(7)16/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 1-oxide?
2-methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide has a molecular weight of 269.33 g/mol, XLogP of 2.22, 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 1-oxide is sourced from PubChem (CID 66224693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).