3-ethyl-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine

C15H29NS — CID 66228896

IUPAC3-ethyl-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine
SMILESCCC1CSC2CC(C(C)(C)CC)CCC2N1
InChIInChI=1S/C15H29NS/c1-5-12-10-17-14-9-11(15(3,4)6-2)7-8-13(14)16-12/h11-14,16H,5-10H2,1-4H3
InChIKeyNRDMBARKXZXTKV-UHFFFAOYSA-N
MW255.47 g/mol
LogP4.07
Rot. Bonds3

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

3-ethyl-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine (PubChem CID 66228896) has the molecular formula C15H29NS and a molecular weight of 255.47 g/mol. Its IUPAC name is 3-ethyl-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine.

Molecular Properties

Compound Name3-ethyl-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine
PubChem CID66228896
Molecular FormulaC15H29NS
Molecular Weight255.47 g/mol
Exact Mass255.20
IUPAC Name3-ethyl-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine
SMILESCCC1CSC2CC(C(C)(C)CC)CCC2N1
InChIInChI=1S/C15H29NS/c1-5-12-10-17-14-9-11(15(3,4)6-2)7-8-13(14)16-12/h11-14,16H,5-10H2,1-4H3
InChIKeyNRDMBARKXZXTKV-UHFFFAOYSA-N
XLogP4.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine?
The IUPAC name of 3-ethyl-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine (CID 66228896) is 3-ethyl-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine.
What is the SMILES notation for 3-ethyl-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine?
The canonical SMILES for 3-ethyl-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine is CCC1CSC2CC(C(C)(C)CC)CCC2N1.
What is the InChIKey of 3-ethyl-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine?
The InChIKey is NRDMBARKXZXTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NS/c1-5-12-10-17-14-9-11(15(3,4)6-2)7-8-13(14)16-12/h11-14,16H,5-10H2,1-4H3.
What are the key properties of 3-ethyl-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine?
3-ethyl-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine has a molecular weight of 255.47 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine is sourced from PubChem (CID 66228896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).