6-chloro-1-methyl-3H-2,1-benzothiazole 2,2-dioxide

C8H8ClNO2S — CID 126992599

IUPAC6-chloro-1-methyl-3H-2,1-benzothiazole 2,2-dioxide
SMILESCN1c2cc(Cl)ccc2CS1(=O)=O
InChIInChI=1S/C8H8ClNO2S/c1-10-8-4-7(9)3-2-6(8)5-13(10,11)12/h2-4H,5H2,1H3
InChIKeyFLLPHHJHSWZEHQ-UHFFFAOYSA-N
MW217.68 g/mol
LogP1.62
Rot. Bonds

About 6-chloro-1-methyl-3H-2,1-benzothiazole 2,2-dioxide

6-chloro-1-methyl-3H-2,1-benzothiazole 2,2-dioxide (PubChem CID 126992599) has the molecular formula C8H8ClNO2S and a molecular weight of 217.68 g/mol. Its IUPAC name is 6-chloro-1-methyl-3H-2,1-benzothiazole 2,2-dioxide.

Molecular Properties

Compound Name6-chloro-1-methyl-3H-2,1-benzothiazole 2,2-dioxide
PubChem CID126992599
Molecular FormulaC8H8ClNO2S
Molecular Weight217.68 g/mol
Exact Mass217.00
IUPAC Name6-chloro-1-methyl-3H-2,1-benzothiazole 2,2-dioxide
SMILESCN1c2cc(Cl)ccc2CS1(=O)=O
InChIInChI=1S/C8H8ClNO2S/c1-10-8-4-7(9)3-2-6(8)5-13(10,11)12/h2-4H,5H2,1H3
InChIKeyFLLPHHJHSWZEHQ-UHFFFAOYSA-N
XLogP1.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-2-methyl-1,1-dioxo-4H-1λ6,2-benzothiazin-3-one
CID 10824296
5-chloro-1-(3-propan-2-ylsulfonylpropyl)-3H-2,1-benzothiazole 2,2-dioxide
CID 167954778
2-(5-chloro-2-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one
CID 82090027
5-chloro-2-propyl-1,3-dihydroisoindole
CID 178136762
5-chloro-1-methylspiro[2H-indole-3,1'-cyclopropane]
CID 133063265
5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
CID 12784710
4-chloro-2-(4-methyl-1,4-diazepan-1-yl)aniline
CID 115468464
5-chloro-2-propyl-1,3-dihydroisoindole;ethane
CID 178136761
N-(5-chloro-2,3-dihydro-1H-inden-2-yl)-1-methylpiperidin-4-amine
CID 81300742
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 99817362
6-chloro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carboxylic acid
CID 84642204
2-(6-chloro-2,3-dihydroindol-1-yl)ethanamine
CID 10198073

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methyl-3H-2,1-benzothiazole 2,2-dioxide?
The IUPAC name of 6-chloro-1-methyl-3H-2,1-benzothiazole 2,2-dioxide (CID 126992599) is 6-chloro-1-methyl-3H-2,1-benzothiazole 2,2-dioxide.
What is the SMILES notation for 6-chloro-1-methyl-3H-2,1-benzothiazole 2,2-dioxide?
The canonical SMILES for 6-chloro-1-methyl-3H-2,1-benzothiazole 2,2-dioxide is CN1c2cc(Cl)ccc2CS1(=O)=O.
What is the InChIKey of 6-chloro-1-methyl-3H-2,1-benzothiazole 2,2-dioxide?
The InChIKey is FLLPHHJHSWZEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2S/c1-10-8-4-7(9)3-2-6(8)5-13(10,11)12/h2-4H,5H2,1H3.
What are the key properties of 6-chloro-1-methyl-3H-2,1-benzothiazole 2,2-dioxide?
6-chloro-1-methyl-3H-2,1-benzothiazole 2,2-dioxide has a molecular weight of 217.68 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-3H-2,1-benzothiazole 2,2-dioxide is sourced from PubChem (CID 126992599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).