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

C13H17NOS — CID 66218175

IUPAC2-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide
SMILESCC1CS(=O)C2CCc3ccccc3C2N1
InChIInChI=1S/C13H17NOS/c1-9-8-16(15)12-7-6-10-4-2-3-5-11(10)13(12)14-9/h2-5,9,12-14H,6-8H2,1H3
InChIKeyPWQPWCZOFIZFLZ-UHFFFAOYSA-N
MW235.35 g/mol
LogP1.78
Rot. Bonds

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

2-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide (PubChem CID 66218175) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide.

Molecular Properties

Compound Name2-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide
PubChem CID66218175
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide
SMILESCC1CS(=O)C2CCc3ccccc3C2N1
InChIInChI=1S/C13H17NOS/c1-9-8-16(15)12-7-6-10-4-2-3-5-11(10)13(12)14-9/h2-5,9,12-14H,6-8H2,1H3
InChIKeyPWQPWCZOFIZFLZ-UHFFFAOYSA-N
XLogP1.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide
CID 66229834
2,5-dimethyl-3-phenyl-1,4-thiazinane 1-oxide
CID 66220159
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
3-methyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine
CID 66218911
5-bromo-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 63514780
7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 62943533
1-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline
CID 64738857
(2S,4R)-4-benzyl-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline
CID 18649593
1-(2,3-dihydro-1H-inden-1-yl)-2-methylcyclopropan-1-amine
CID 79333614
1-[(1S)-2,3-dihydro-1H-isoindol-1-yl]-2,3-dihydro-1H-isoindole
CID 134966624
CID 11170996
CID 11170996

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide?
The IUPAC name of 2-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide (CID 66218175) is 2-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide.
What is the SMILES notation for 2-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide?
The canonical SMILES for 2-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide is CC1CS(=O)C2CCc3ccccc3C2N1.
What is the InChIKey of 2-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide?
The InChIKey is PWQPWCZOFIZFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-9-8-16(15)12-7-6-10-4-2-3-5-11(10)13(12)14-9/h2-5,9,12-14H,6-8H2,1H3.
What are the key properties of 2-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide?
2-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide has a molecular weight of 235.35 g/mol, XLogP of 1.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine 4-oxide is sourced from PubChem (CID 66218175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).