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

C11H21NS — CID 66230766

IUPAC3-ethyl-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine
SMILESCCC1CSC2CC(C)CCC2N1
InChIInChI=1S/C11H21NS/c1-3-9-7-13-11-6-8(2)4-5-10(11)12-9/h8-12H,3-7H2,1-2H3
InChIKeyQNRFLEKJKSPNHV-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.66
Rot. Bonds1

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

3-ethyl-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine (PubChem CID 66230766) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 3-ethyl-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine.

Molecular Properties

Compound Name3-ethyl-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine
PubChem CID66230766
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name3-ethyl-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine
SMILESCCC1CSC2CC(C)CCC2N1
InChIInChI=1S/C11H21NS/c1-3-9-7-13-11-6-8(2)4-5-10(11)12-9/h8-12H,3-7H2,1-2H3
InChIKeyQNRFLEKJKSPNHV-UHFFFAOYSA-N
XLogP2.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine?
The IUPAC name of 3-ethyl-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine (CID 66230766) is 3-ethyl-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine.
What is the SMILES notation for 3-ethyl-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine?
The canonical SMILES for 3-ethyl-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine is CCC1CSC2CC(C)CCC2N1.
What is the InChIKey of 3-ethyl-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine?
The InChIKey is QNRFLEKJKSPNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-3-9-7-13-11-6-8(2)4-5-10(11)12-9/h8-12H,3-7H2,1-2H3.
What are the key properties of 3-ethyl-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine?
3-ethyl-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine has a molecular weight of 199.36 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine is sourced from PubChem (CID 66230766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).