3-ethyl-6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine

C14H19NOS — CID 79367813

IUPAC3-ethyl-6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine
SMILESCCC1CSC2Cc3ccc(OC)cc3C2N1
InChIInChI=1S/C14H19NOS/c1-3-10-8-17-13-6-9-4-5-11(16-2)7-12(9)14(13)15-10/h4-5,7,10,13-15H,3,6,8H2,1-2H3
InChIKeyCCBLNRHVRHDJMC-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.78
Rot. Bonds2

About 3-ethyl-6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine

3-ethyl-6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine (PubChem CID 79367813) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-ethyl-6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine.

Molecular Properties

Compound Name3-ethyl-6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine
PubChem CID79367813
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name3-ethyl-6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine
SMILESCCC1CSC2Cc3ccc(OC)cc3C2N1
InChIInChI=1S/C14H19NOS/c1-3-10-8-17-13-6-9-4-5-11(16-2)7-12(9)14(13)15-10/h4-5,7,10,13-15H,3,6,8H2,1-2H3
InChIKeyCCBLNRHVRHDJMC-UHFFFAOYSA-N
XLogP2.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine?
The IUPAC name of 3-ethyl-6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine (CID 79367813) is 3-ethyl-6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine.
What is the SMILES notation for 3-ethyl-6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine?
The canonical SMILES for 3-ethyl-6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine is CCC1CSC2Cc3ccc(OC)cc3C2N1.
What is the InChIKey of 3-ethyl-6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine?
The InChIKey is CCBLNRHVRHDJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-3-10-8-17-13-6-9-4-5-11(16-2)7-12(9)14(13)15-10/h4-5,7,10,13-15H,3,6,8H2,1-2H3.
What are the key properties of 3-ethyl-6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine?
3-ethyl-6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine has a molecular weight of 249.38 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine is sourced from PubChem (CID 79367813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).