3-methyl-2,1-benzothiazole 2-oxide

C8H7NOS — CID 141403172

IUPAC3-methyl-2,1-benzothiazole 2-oxide
SMILESCC1=c2ccccc2=NS1=O
InChIInChI=1S/C8H7NOS/c1-6-7-4-2-3-5-8(7)9-11(6)10/h2-5H,1H3
InChIKeyRHQRUEQMNGHXMF-UHFFFAOYSA-N
MW165.22 g/mol
LogP0.11
Rot. Bonds

About 3-methyl-2,1-benzothiazole 2-oxide

3-methyl-2,1-benzothiazole 2-oxide (PubChem CID 141403172) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is 3-methyl-2,1-benzothiazole 2-oxide.

Molecular Properties

Compound Name3-methyl-2,1-benzothiazole 2-oxide
PubChem CID141403172
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name3-methyl-2,1-benzothiazole 2-oxide
SMILESCC1=c2ccccc2=NS1=O
InChIInChI=1S/C8H7NOS/c1-6-7-4-2-3-5-8(7)9-11(6)10/h2-5H,1H3
InChIKeyRHQRUEQMNGHXMF-UHFFFAOYSA-N
XLogP0.11
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-methyl-2,1-benzothiazole 2-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sulfinyl indole
CID 88476956
lithium 3H-2,1-benzothiazol-3-ide
CID 135051208
2,1-Benzothiazole 2-oxide
CID 57081434
3-methyl-7H-1,2-benzothiazol-7-ide;yttrium
CID 58110819
3-Methyl-2,1-benzothiazole 2,2-dioxide
CID 141007286
3,4-dimethyl-5-[(1Z,3Z)-penta-1,3-dienyl]-1,2-thiazole 1,1-dioxide
CID 142275683
ethane;(4Z)-3-methyl-5-methylidene-4-prop-2-enylidene-1,2-thiazole
CID 143162594
(4Z,5E)-5-ethylidene-3-methyl-4-prop-2-enylidene-1,2-thiazole 1,1-dioxide
CID 143206007
Ethane;9-methyl-7-thia-8-azabicyclo[4.3.1]deca-1(10),2,4,6(10),8-pentaene
CID 143457828
N-[(2Z,4Z,6Z,8Z)-cyclonona-2,4,6,8-tetraen-1-ylidene]-2-methylpropane-2-sulfinamide
CID 145298803
6-Methyl-2,1-benzothiazole 2,2-dioxide
CID 170555206
(4Z)-3-methyl-5-methylidene-4-prop-2-enylidene-1,2-thiazole
CID 143162595

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,1-benzothiazole 2-oxide?
The IUPAC name of 3-methyl-2,1-benzothiazole 2-oxide (CID 141403172) is 3-methyl-2,1-benzothiazole 2-oxide.
What is the SMILES notation for 3-methyl-2,1-benzothiazole 2-oxide?
The canonical SMILES for 3-methyl-2,1-benzothiazole 2-oxide is CC1=c2ccccc2=NS1=O.
What is the InChIKey of 3-methyl-2,1-benzothiazole 2-oxide?
The InChIKey is RHQRUEQMNGHXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c1-6-7-4-2-3-5-8(7)9-11(6)10/h2-5H,1H3.
What are the key properties of 3-methyl-2,1-benzothiazole 2-oxide?
3-methyl-2,1-benzothiazole 2-oxide has a molecular weight of 165.22 g/mol, XLogP of 0.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,1-benzothiazole 2-oxide is sourced from PubChem (CID 141403172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).