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

C12H23NOS — CID 66217688

IUPAC3-methyl-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide
SMILESCCCC1CCC2NC(C)CS(=O)C2C1
InChIInChI=1S/C12H23NOS/c1-3-4-10-5-6-11-12(7-10)15(14)8-9(2)13-11/h9-13H,3-8H2,1-2H3
InChIKeyCLPXKDLTCGGGEN-UHFFFAOYSA-N
MW229.39 g/mol
LogP2.06
Rot. Bonds2

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

3-methyl-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide (PubChem CID 66217688) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is 3-methyl-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide.

Molecular Properties

Compound Name3-methyl-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide
PubChem CID66217688
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Name3-methyl-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide
SMILESCCCC1CCC2NC(C)CS(=O)C2C1
InChIInChI=1S/C12H23NOS/c1-3-4-10-5-6-11-12(7-10)15(14)8-9(2)13-11/h9-13H,3-8H2,1-2H3
InChIKeyCLPXKDLTCGGGEN-UHFFFAOYSA-N
XLogP2.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide?
The IUPAC name of 3-methyl-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide (CID 66217688) is 3-methyl-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide.
What is the SMILES notation for 3-methyl-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide?
The canonical SMILES for 3-methyl-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide is CCCC1CCC2NC(C)CS(=O)C2C1.
What is the InChIKey of 3-methyl-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide?
The InChIKey is CLPXKDLTCGGGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-3-4-10-5-6-11-12(7-10)15(14)8-9(2)13-11/h9-13H,3-8H2,1-2H3.
What are the key properties of 3-methyl-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide?
3-methyl-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide has a molecular weight of 229.39 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide is sourced from PubChem (CID 66217688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).