(3-methyl-2H-1,3-benzothiazol-2-yl)methanesulfinic acid

C9H11NO2S2 — CID 174635092

IUPAC(3-methyl-2H-1,3-benzothiazol-2-yl)methanesulfinic acid
SMILESCN1c2ccccc2SC1CS(=O)O
InChIInChI=1S/C9H11NO2S2/c1-10-7-4-2-3-5-8(7)13-9(10)6-14(11)12/h2-5,9H,6H2,1H3,(H,11,12)
InChIKeyWRTGDBDFWGQPRG-UHFFFAOYSA-N
MW229.33 g/mol
LogP1.78
Rot. Bonds2

About (3-methyl-2H-1,3-benzothiazol-2-yl)methanesulfinic acid

(3-methyl-2H-1,3-benzothiazol-2-yl)methanesulfinic acid (PubChem CID 174635092) has the molecular formula C9H11NO2S2 and a molecular weight of 229.33 g/mol. Its IUPAC name is (3-methyl-2H-1,3-benzothiazol-2-yl)methanesulfinic acid.

Molecular Properties

Compound Name(3-methyl-2H-1,3-benzothiazol-2-yl)methanesulfinic acid
PubChem CID174635092
Molecular FormulaC9H11NO2S2
Molecular Weight229.33 g/mol
Exact Mass229.02
IUPAC Name(3-methyl-2H-1,3-benzothiazol-2-yl)methanesulfinic acid
SMILESCN1c2ccccc2SC1CS(=O)O
InChIInChI=1S/C9H11NO2S2/c1-10-7-4-2-3-5-8(7)13-9(10)6-14(11)12/h2-5,9H,6H2,1H3,(H,11,12)
InChIKeyWRTGDBDFWGQPRG-UHFFFAOYSA-N
XLogP1.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methyl-2H-1,3-benzothiazol-2-yl)butan-2-one
CID 14360336
4-(3-methyl-2H-1,3-benzothiazol-2-yl)but-2-en-2-ol
CID 126516811
3-methyl-2H-1,3-benzothiazole-2-carbaldehyde
CID 174407805
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
2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid
CID 174323194
3-methyl-2-methylsulfonyl-2H-1,3-benzothiazole
CID 141122930
1-[4-(3-methyl-2H-1,3-benzothiazol-2-yl)phenyl]ethanone;hydrobromide
CID 174480270
2-[(4aS,10aS)-10-methyl-4a,10a-dihydrophenothiazin-2-yl]acetamide
CID 94162766
carbamic acid;1-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfanyl]propan-2-imine
CID 88707465
4-[(E)-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 175771585
3-(3-hydroxy-2H-1,3-benzothiazol-2-yl)propyl-dimethylsilane
CID 150195289

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2H-1,3-benzothiazol-2-yl)methanesulfinic acid?
The IUPAC name of (3-methyl-2H-1,3-benzothiazol-2-yl)methanesulfinic acid (CID 174635092) is (3-methyl-2H-1,3-benzothiazol-2-yl)methanesulfinic acid.
What is the SMILES notation for (3-methyl-2H-1,3-benzothiazol-2-yl)methanesulfinic acid?
The canonical SMILES for (3-methyl-2H-1,3-benzothiazol-2-yl)methanesulfinic acid is CN1c2ccccc2SC1CS(=O)O.
What is the InChIKey of (3-methyl-2H-1,3-benzothiazol-2-yl)methanesulfinic acid?
The InChIKey is WRTGDBDFWGQPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S2/c1-10-7-4-2-3-5-8(7)13-9(10)6-14(11)12/h2-5,9H,6H2,1H3,(H,11,12).
What are the key properties of (3-methyl-2H-1,3-benzothiazol-2-yl)methanesulfinic acid?
(3-methyl-2H-1,3-benzothiazol-2-yl)methanesulfinic acid has a molecular weight of 229.33 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2H-1,3-benzothiazol-2-yl)methanesulfinic acid is sourced from PubChem (CID 174635092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).