3-methyl-2-methylsulfonyl-2H-1,3-benzothiazole

C9H11NO2S2 — CID 141122930

IUPAC3-methyl-2-methylsulfonyl-2H-1,3-benzothiazole
SMILESCN1c2ccccc2SC1S(C)(=O)=O
InChIInChI=1S/C9H11NO2S2/c1-10-7-5-3-4-6-8(7)13-9(10)14(2,11)12/h3-6,9H,1-2H3
InChIKeyXSTLVTGEGLSCBE-UHFFFAOYSA-N
MW229.33 g/mol
LogP1.56
Rot. Bonds1

About 3-methyl-2-methylsulfonyl-2H-1,3-benzothiazole

3-methyl-2-methylsulfonyl-2H-1,3-benzothiazole (PubChem CID 141122930) has the molecular formula C9H11NO2S2 and a molecular weight of 229.33 g/mol. Its IUPAC name is 3-methyl-2-methylsulfonyl-2H-1,3-benzothiazole.

Molecular Properties

Compound Name3-methyl-2-methylsulfonyl-2H-1,3-benzothiazole
PubChem CID141122930
Molecular FormulaC9H11NO2S2
Molecular Weight229.33 g/mol
Exact Mass229.02
IUPAC Name3-methyl-2-methylsulfonyl-2H-1,3-benzothiazole
SMILESCN1c2ccccc2SC1S(C)(=O)=O
InChIInChI=1S/C9H11NO2S2/c1-10-7-5-3-4-6-8(7)13-9(10)14(2,11)12/h3-6,9H,1-2H3
InChIKeyXSTLVTGEGLSCBE-UHFFFAOYSA-N
XLogP1.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfonyl]-2H-1,3-benzothiazole
CID 174831348
2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid
CID 174323194
methyl 2-methylsulfonyl-2H-1,3-benzothiazole-3-carboxylate
CID 156507369
3-methyl-2H-1,3-benzothiazole-2-carbaldehyde
CID 174407805
4-(3-methyl-2H-1,3-benzothiazol-2-yl)butan-2-one
CID 14360336
3-methyl-2H-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 175255836
(3-methyl-2H-1,3-benzothiazol-2-yl)methanesulfinic acid
CID 174635092
2,5-dimethyl-3,4-dihydro-2H-1,5-benzothiazepine
CID 131131891
1-[4-(3-methyl-2H-1,3-benzothiazol-2-yl)phenyl]ethanone;hydrobromide
CID 174480270
acetic acid;(1,3-dimethylbenzimidazol-2-ylidene)methyl-(3-methyl-2H-1,3-benzothiazol-2-yl)diazene
CID 170840967
2-[(4aS,10aS)-10-methyl-4a,10a-dihydrophenothiazin-2-yl]acetamide
CID 94162766
4-(3-methyl-2H-1,3-benzothiazol-2-yl)but-2-en-2-ol
CID 126516811

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-methylsulfonyl-2H-1,3-benzothiazole?
The IUPAC name of 3-methyl-2-methylsulfonyl-2H-1,3-benzothiazole (CID 141122930) is 3-methyl-2-methylsulfonyl-2H-1,3-benzothiazole.
What is the SMILES notation for 3-methyl-2-methylsulfonyl-2H-1,3-benzothiazole?
The canonical SMILES for 3-methyl-2-methylsulfonyl-2H-1,3-benzothiazole is CN1c2ccccc2SC1S(C)(=O)=O.
What is the InChIKey of 3-methyl-2-methylsulfonyl-2H-1,3-benzothiazole?
The InChIKey is XSTLVTGEGLSCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S2/c1-10-7-5-3-4-6-8(7)13-9(10)14(2,11)12/h3-6,9H,1-2H3.
What are the key properties of 3-methyl-2-methylsulfonyl-2H-1,3-benzothiazole?
3-methyl-2-methylsulfonyl-2H-1,3-benzothiazole has a molecular weight of 229.33 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-methylsulfonyl-2H-1,3-benzothiazole is sourced from PubChem (CID 141122930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).