7-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1,1-dioxide

C11H21NO2S — CID 66243296

IUPAC7-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1,1-dioxide
SMILESCCC1CCC2NCC(C)S(=O)(=O)C2C1
InChIInChI=1S/C11H21NO2S/c1-3-9-4-5-10-11(6-9)15(13,14)8(2)7-12-10/h8-12H,3-7H2,1-2H3
InChIKeyFSJFLDQVPWIFDC-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.34
Rot. Bonds1

About 7-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1,1-dioxide

7-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1,1-dioxide (PubChem CID 66243296) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 7-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1,1-dioxide.

Molecular Properties

Compound Name7-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1,1-dioxide
PubChem CID66243296
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name7-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1,1-dioxide
SMILESCCC1CCC2NCC(C)S(=O)(=O)C2C1
InChIInChI=1S/C11H21NO2S/c1-3-9-4-5-10-11(6-9)15(13,14)8(2)7-12-10/h8-12H,3-7H2,1-2H3
InChIKeyFSJFLDQVPWIFDC-UHFFFAOYSA-N
XLogP1.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1,1-dioxide?
The IUPAC name of 7-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1,1-dioxide (CID 66243296) is 7-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1,1-dioxide.
What is the SMILES notation for 7-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1,1-dioxide?
The canonical SMILES for 7-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1,1-dioxide is CCC1CCC2NCC(C)S(=O)(=O)C2C1.
What is the InChIKey of 7-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1,1-dioxide?
The InChIKey is FSJFLDQVPWIFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-3-9-4-5-10-11(6-9)15(13,14)8(2)7-12-10/h8-12H,3-7H2,1-2H3.
What are the key properties of 7-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1,1-dioxide?
7-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1,1-dioxide has a molecular weight of 231.36 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1,1-dioxide is sourced from PubChem (CID 66243296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).