3,6,6-trimethyl-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine

C15H21NS — CID 66244327

IUPAC3,6,6-trimethyl-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine
SMILESCC1CNC2c3ccccc3C(C)(C)CC2S1
InChIInChI=1S/C15H21NS/c1-10-9-16-14-11-6-4-5-7-12(11)15(2,3)8-13(14)17-10/h4-7,10,13-14,16H,8-9H2,1-3H3
InChIKeyGGFLDGREEOEZTB-UHFFFAOYSA-N
MW247.41 g/mol
LogP3.50
Rot. Bonds

About 3,6,6-trimethyl-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine

3,6,6-trimethyl-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine (PubChem CID 66244327) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 3,6,6-trimethyl-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine.

Molecular Properties

Compound Name3,6,6-trimethyl-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine
PubChem CID66244327
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name3,6,6-trimethyl-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine
SMILESCC1CNC2c3ccccc3C(C)(C)CC2S1
InChIInChI=1S/C15H21NS/c1-10-9-16-14-11-6-4-5-7-12(11)15(2,3)8-13(14)17-10/h4-7,10,13-14,16H,8-9H2,1-3H3
InChIKeyGGFLDGREEOEZTB-UHFFFAOYSA-N
XLogP3.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine?
The IUPAC name of 3,6,6-trimethyl-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine (CID 66244327) is 3,6,6-trimethyl-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine.
What is the SMILES notation for 3,6,6-trimethyl-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine?
The canonical SMILES for 3,6,6-trimethyl-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine is CC1CNC2c3ccccc3C(C)(C)CC2S1.
What is the InChIKey of 3,6,6-trimethyl-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine?
The InChIKey is GGFLDGREEOEZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-10-9-16-14-11-6-4-5-7-12(11)15(2,3)8-13(14)17-10/h4-7,10,13-14,16H,8-9H2,1-3H3.
What are the key properties of 3,6,6-trimethyl-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine?
3,6,6-trimethyl-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine has a molecular weight of 247.41 g/mol, XLogP of 3.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine is sourced from PubChem (CID 66244327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).