2-ethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide

C14H19NOS — CID 66229834

IUPAC2-ethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide
SMILESCCC1CS(=O)C2CCc3ccccc3C2N1
InChIInChI=1S/C14H19NOS/c1-2-11-9-17(16)13-8-7-10-5-3-4-6-12(10)14(13)15-11/h3-6,11,13-15H,2,7-9H2,1H3
InChIKeyPQJGJCGUKGXBQV-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.17
Rot. Bonds1

About 2-ethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide

2-ethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide (PubChem CID 66229834) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-ethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide.

Molecular Properties

Compound Name2-ethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide
PubChem CID66229834
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name2-ethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide
SMILESCCC1CS(=O)C2CCc3ccccc3C2N1
InChIInChI=1S/C14H19NOS/c1-2-11-9-17(16)13-8-7-10-5-3-4-6-12(10)14(13)15-11/h3-6,11,13-15H,2,7-9H2,1H3
InChIKeyPQJGJCGUKGXBQV-UHFFFAOYSA-N
XLogP2.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-ethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide with MolForge

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Related Compounds

2-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide
CID 66218175
1-ethyl-2,3-dihydro-1H-indene
CID 20971
(1S,2S)-1-ethyl-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 163236306
1-oxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid
CID 65171569
(3aS,9bR)-1,3,3a,4,5,9b-hexahydrobenzo[g]indol-2-one
CID 10997766
ethane;2-ethyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 145337942
(1R,3R)-3-ethyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 101228506
2-ethyl-1-propyl-1,2,3,4-tetrahydronaphthalene
CID 59445158
(2Z)-10-ethyltricyclo[11.4.0.04,9]heptadeca-1(17),2,4,6,8,13,15-heptaene
CID 162529967
(1S)-1-ethyl-1,2,3,4-tetrahydroisoquinoline
CID 40527795
1-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline
CID 64738857
1-(2-ethylcyclohexyl)-2,3-dihydro-1H-isoindole
CID 65047102

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide?
The IUPAC name of 2-ethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide (CID 66229834) is 2-ethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide.
What is the SMILES notation for 2-ethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide?
The canonical SMILES for 2-ethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide is CCC1CS(=O)C2CCc3ccccc3C2N1.
What is the InChIKey of 2-ethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide?
The InChIKey is PQJGJCGUKGXBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-2-11-9-17(16)13-8-7-10-5-3-4-6-12(10)14(13)15-11/h3-6,11,13-15H,2,7-9H2,1H3.
What are the key properties of 2-ethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide?
2-ethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide has a molecular weight of 249.38 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide is sourced from PubChem (CID 66229834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).