6,6-dimethyl-3,4,5,5a,7,8,9,9a-octahydro-2H-benzo[b][1,4]thiazepine 1-oxide

C11H21NOS — CID 79847685

IUPAC6,6-dimethyl-3,4,5,5a,7,8,9,9a-octahydro-2H-benzo[b][1,4]thiazepine 1-oxide
SMILESCC1(C)CCCC2C1NCCCS2=O
InChIInChI=1S/C11H21NOS/c1-11(2)6-3-5-9-10(11)12-7-4-8-14(9)13/h9-10,12H,3-8H2,1-2H3
InChIKeyGMPJXJALVXFYBL-UHFFFAOYSA-N
MW215.36 g/mol
LogP1.68
Rot. Bonds

About 6,6-dimethyl-3,4,5,5a,7,8,9,9a-octahydro-2H-benzo[b][1,4]thiazepine 1-oxide

6,6-dimethyl-3,4,5,5a,7,8,9,9a-octahydro-2H-benzo[b][1,4]thiazepine 1-oxide (PubChem CID 79847685) has the molecular formula C11H21NOS and a molecular weight of 215.36 g/mol. Its IUPAC name is 6,6-dimethyl-3,4,5,5a,7,8,9,9a-octahydro-2H-benzo[b][1,4]thiazepine 1-oxide.

Molecular Properties

Compound Name6,6-dimethyl-3,4,5,5a,7,8,9,9a-octahydro-2H-benzo[b][1,4]thiazepine 1-oxide
PubChem CID79847685
Molecular FormulaC11H21NOS
Molecular Weight215.36 g/mol
Exact Mass215.13
IUPAC Name6,6-dimethyl-3,4,5,5a,7,8,9,9a-octahydro-2H-benzo[b][1,4]thiazepine 1-oxide
SMILESCC1(C)CCCC2C1NCCCS2=O
InChIInChI=1S/C11H21NOS/c1-11(2)6-3-5-9-10(11)12-7-4-8-14(9)13/h9-10,12H,3-8H2,1-2H3
InChIKeyGMPJXJALVXFYBL-UHFFFAOYSA-N
XLogP1.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6,6-dimethyl-3,4,5,5a,7,8,9,9a-octahydro-2H-benzo[b][1,4]thiazepine 1-oxide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3,4,5,5a,7,8,9,9a-octahydro-2H-benzo[b][1,4]thiazepine 1-oxide?
The IUPAC name of 6,6-dimethyl-3,4,5,5a,7,8,9,9a-octahydro-2H-benzo[b][1,4]thiazepine 1-oxide (CID 79847685) is 6,6-dimethyl-3,4,5,5a,7,8,9,9a-octahydro-2H-benzo[b][1,4]thiazepine 1-oxide.
What is the SMILES notation for 6,6-dimethyl-3,4,5,5a,7,8,9,9a-octahydro-2H-benzo[b][1,4]thiazepine 1-oxide?
The canonical SMILES for 6,6-dimethyl-3,4,5,5a,7,8,9,9a-octahydro-2H-benzo[b][1,4]thiazepine 1-oxide is CC1(C)CCCC2C1NCCCS2=O.
What is the InChIKey of 6,6-dimethyl-3,4,5,5a,7,8,9,9a-octahydro-2H-benzo[b][1,4]thiazepine 1-oxide?
The InChIKey is GMPJXJALVXFYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS/c1-11(2)6-3-5-9-10(11)12-7-4-8-14(9)13/h9-10,12H,3-8H2,1-2H3.
What are the key properties of 6,6-dimethyl-3,4,5,5a,7,8,9,9a-octahydro-2H-benzo[b][1,4]thiazepine 1-oxide?
6,6-dimethyl-3,4,5,5a,7,8,9,9a-octahydro-2H-benzo[b][1,4]thiazepine 1-oxide has a molecular weight of 215.36 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3,4,5,5a,7,8,9,9a-octahydro-2H-benzo[b][1,4]thiazepine 1-oxide is sourced from PubChem (CID 79847685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).