5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazole 2,2-dioxide

C8H15NO2S — CID 59254833

IUPAC5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazole 2,2-dioxide
SMILESCC1CCC2NS(=O)(=O)CC2C1
InChIInChI=1S/C8H15NO2S/c1-6-2-3-8-7(4-6)5-12(10,11)9-8/h6-9H,2-5H2,1H3
InChIKeyIVDWTMQJCQFCKJ-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.72
Rot. Bonds

About 5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazole 2,2-dioxide

5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazole 2,2-dioxide (PubChem CID 59254833) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazole 2,2-dioxide.

Molecular Properties

Compound Name5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazole 2,2-dioxide
PubChem CID59254833
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazole 2,2-dioxide
SMILESCC1CCC2NS(=O)(=O)CC2C1
InChIInChI=1S/C8H15NO2S/c1-6-2-3-8-7(4-6)5-12(10,11)9-8/h6-9H,2-5H2,1H3
InChIKeyIVDWTMQJCQFCKJ-UHFFFAOYSA-N
XLogP0.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazole 2,2-dioxide with MolForge

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Related Compounds

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CID 70336035
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CID 91751840
5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole;hydrochloride
CID 170905820
6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;hydrochloride
CID 155858923
1,3,6,8-tetramethylcyclodecane
CID 162455053
(3R)-1,3-dimethylcyclopentane
CID 13119651
7-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid
CID 65171124
3-(aminomethyl)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 54595436
(3R,4aS,6R,8aS)-3-(aminomethyl)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 52908076
(4aS,6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
CID 129360669
4-(3-methylcyclopentyl)piperidine
CID 91329388
1-[(1R,2S,4R)-2-hydroxy-4-methylcyclohexyl]ethanone
CID 59752307

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazole 2,2-dioxide?
The IUPAC name of 5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazole 2,2-dioxide (CID 59254833) is 5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazole 2,2-dioxide.
What is the SMILES notation for 5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazole 2,2-dioxide?
The canonical SMILES for 5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazole 2,2-dioxide is CC1CCC2NS(=O)(=O)CC2C1.
What is the InChIKey of 5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazole 2,2-dioxide?
The InChIKey is IVDWTMQJCQFCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-6-2-3-8-7(4-6)5-12(10,11)9-8/h6-9H,2-5H2,1H3.
What are the key properties of 5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazole 2,2-dioxide?
5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazole 2,2-dioxide has a molecular weight of 189.28 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazole 2,2-dioxide is sourced from PubChem (CID 59254833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).