2-methyl-3,4,8,8a-tetrahydro-1λ6,2-benzothiazine 1,1-dioxide

C9H13NO2S — CID 123697133

IUPAC2-methyl-3,4,8,8a-tetrahydro-1λ6,2-benzothiazine 1,1-dioxide
SMILESCN1CCC2=CC=CCC2S1(=O)=O
InChIInChI=1S/C9H13NO2S/c1-10-7-6-8-4-2-3-5-9(8)13(10,11)12/h2-4,9H,5-7H2,1H3
InChIKeySLJOKRODDAAHMR-UHFFFAOYSA-N
MW199.27 g/mol
LogP0.91
Rot. Bonds

About 2-methyl-3,4,8,8a-tetrahydro-1λ6,2-benzothiazine 1,1-dioxide

2-methyl-3,4,8,8a-tetrahydro-1λ6,2-benzothiazine 1,1-dioxide (PubChem CID 123697133) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 2-methyl-3,4,8,8a-tetrahydro-1λ6,2-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name2-methyl-3,4,8,8a-tetrahydro-1λ6,2-benzothiazine 1,1-dioxide
PubChem CID123697133
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name2-methyl-3,4,8,8a-tetrahydro-1λ6,2-benzothiazine 1,1-dioxide
SMILESCN1CCC2=CC=CCC2S1(=O)=O
InChIInChI=1S/C9H13NO2S/c1-10-7-6-8-4-2-3-5-9(8)13(10,11)12/h2-4,9H,5-7H2,1H3
InChIKeySLJOKRODDAAHMR-UHFFFAOYSA-N
XLogP0.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Iodomethyl)-3,4,4a,8a-tetrahydro-1lambda6,2-benzothiazine 1,1-dioxide
CID 68324170
1-(4-Butylcyclohexa-1,3-dien-1-yl)sulfonyl-4-methylidenepiperidine
CID 70307954
2-methylsulfonyl-3,4,6,7-tetrahydro-1H-isoquinoline
CID 70906692
N-butyl-N,4-dimethylcyclohexa-2,4-diene-1-sulfonamide
CID 71010443
1-(1-Methylcyclohexa-2,4-dien-1-yl)sulfonylpiperidine
CID 141194739
Methane;3-methyl-1,4,5,6-tetrahydro-2lambda4,3-benzothiazine 2-oxide
CID 144867572
(3S,6R)-6-cyclohexa-1,5-dien-1-yl-2,3-dimethylthiazinane 1,1-dioxide
CID 145227010
1-(1,4-Dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidine
CID 153535127
1-(1,5-Dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidine
CID 153535128
1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfonylpiperidine
CID 141900812
1-[2-[(3R,4R)-3,4-dimethylcyclohexa-1,5-dien-1-yl]ethylsulfonyl]-4-methylpiperidine
CID 142177159
1-[(2Z,4E,6Z)-6-methylocta-2,4,6-trien-4-yl]sulfonylpiperidine
CID 143174237

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,4,8,8a-tetrahydro-1λ6,2-benzothiazine 1,1-dioxide?
The IUPAC name of 2-methyl-3,4,8,8a-tetrahydro-1λ6,2-benzothiazine 1,1-dioxide (CID 123697133) is 2-methyl-3,4,8,8a-tetrahydro-1λ6,2-benzothiazine 1,1-dioxide.
What is the SMILES notation for 2-methyl-3,4,8,8a-tetrahydro-1λ6,2-benzothiazine 1,1-dioxide?
The canonical SMILES for 2-methyl-3,4,8,8a-tetrahydro-1λ6,2-benzothiazine 1,1-dioxide is CN1CCC2=CC=CCC2S1(=O)=O.
What is the InChIKey of 2-methyl-3,4,8,8a-tetrahydro-1λ6,2-benzothiazine 1,1-dioxide?
The InChIKey is SLJOKRODDAAHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-10-7-6-8-4-2-3-5-9(8)13(10,11)12/h2-4,9H,5-7H2,1H3.
What are the key properties of 2-methyl-3,4,8,8a-tetrahydro-1λ6,2-benzothiazine 1,1-dioxide?
2-methyl-3,4,8,8a-tetrahydro-1λ6,2-benzothiazine 1,1-dioxide has a molecular weight of 199.27 g/mol, XLogP of 0.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,4,8,8a-tetrahydro-1λ6,2-benzothiazine 1,1-dioxide is sourced from PubChem (CID 123697133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).