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

C12H23NOS — CID 66243498

IUPAC2-methyl-7-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide
SMILESCC(C)C1CCC2NCC(C)S(=O)C2C1
InChIInChI=1S/C12H23NOS/c1-8(2)10-4-5-11-12(6-10)15(14)9(3)7-13-11/h8-13H,4-7H2,1-3H3
InChIKeyAEAIMSIVSMSFQK-UHFFFAOYSA-N
MW229.39 g/mol
LogP1.92
Rot. Bonds1

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

2-methyl-7-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide (PubChem CID 66243498) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is 2-methyl-7-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide.

Molecular Properties

Compound Name2-methyl-7-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide
PubChem CID66243498
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Name2-methyl-7-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide
SMILESCC(C)C1CCC2NCC(C)S(=O)C2C1
InChIInChI=1S/C12H23NOS/c1-8(2)10-4-5-11-12(6-10)15(14)9(3)7-13-11/h8-13H,4-7H2,1-3H3
InChIKeyAEAIMSIVSMSFQK-UHFFFAOYSA-N
XLogP1.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide?
The IUPAC name of 2-methyl-7-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide (CID 66243498) is 2-methyl-7-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide.
What is the SMILES notation for 2-methyl-7-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide?
The canonical SMILES for 2-methyl-7-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide is CC(C)C1CCC2NCC(C)S(=O)C2C1.
What is the InChIKey of 2-methyl-7-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide?
The InChIKey is AEAIMSIVSMSFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-8(2)10-4-5-11-12(6-10)15(14)9(3)7-13-11/h8-13H,4-7H2,1-3H3.
What are the key properties of 2-methyl-7-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide?
2-methyl-7-propan-2-yl-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 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide is sourced from PubChem (CID 66243498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).