2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid

C10H15NO3S2 — CID 174323194

IUPAC2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid
SMILESCC1Sc2ccccc2N1C.CS(=O)(=O)O
InChIInChI=1S/C9H11NS.CH4O3S/c1-7-10(2)8-5-3-4-6-9(8)11-7;1-5(2,3)4/h3-7H,1-2H3;1H3,(H,2,3,4)
InChIKeyVGQRUOHTBWQUFL-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.08
Rot. Bonds

About 2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid

2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid (PubChem CID 174323194) has the molecular formula C10H15NO3S2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid.

Molecular Properties

Compound Name2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid
PubChem CID174323194
Molecular FormulaC10H15NO3S2
Molecular Weight261.37 g/mol
Exact Mass261.05
IUPAC Name2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid
SMILESCC1Sc2ccccc2N1C.CS(=O)(=O)O
InChIInChI=1S/C9H11NS.CH4O3S/c1-7-10(2)8-5-3-4-6-9(8)11-7;1-5(2,3)4/h3-7H,1-2H3;1H3,(H,2,3,4)
InChIKeyVGQRUOHTBWQUFL-UHFFFAOYSA-N
XLogP2.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-methylsulfonyl-2H-1,3-benzothiazole
CID 141122930
3-methyl-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfonyl]-2H-1,3-benzothiazole
CID 174831348
3-methyl-2H-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 175255836
3-methyl-2H-1,3-benzothiazole-2-carbaldehyde
CID 174407805
4-(3-methyl-2H-1,3-benzothiazol-2-yl)butan-2-one
CID 14360336
methyl 2-methylsulfonyl-2H-1,3-benzothiazole-3-carboxylate
CID 156507369
5-(2-methyl-2H-1,3-benzothiazol-3-yl)pentanoic acid
CID 174552873
(3-methyl-2H-1,3-benzothiazol-2-yl)methanesulfinic acid
CID 174635092
2,5-dimethyl-3,4-dihydro-2H-1,5-benzothiazepine
CID 131131891
3-chloro-N-(2,3-dimethyl-2H-1,3-benzothiazol-6-yl)-2-methylbenzenesulfonamide
CID 59433996
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

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid?
The IUPAC name of 2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid (CID 174323194) is 2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid.
What is the SMILES notation for 2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid?
The canonical SMILES for 2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid is CC1Sc2ccccc2N1C.CS(=O)(=O)O.
What is the InChIKey of 2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid?
The InChIKey is VGQRUOHTBWQUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS.CH4O3S/c1-7-10(2)8-5-3-4-6-9(8)11-7;1-5(2,3)4/h3-7H,1-2H3;1H3,(H,2,3,4).
What are the key properties of 2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid?
2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid has a molecular weight of 261.37 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid is sourced from PubChem (CID 174323194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).