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

C9H11NS — CID 87152546

IUPAC2-methyl-1-methylidene-3H-1,2-benzothiazole
SMILESC=S1c2ccccc2CN1C
InChIInChI=1S/C9H11NS/c1-10-7-8-5-3-4-6-9(8)11(10)2/h3-6H,2,7H2,1H3
InChIKeyFXOBWGVHJRMXEW-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.11
Rot. Bonds

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

2-methyl-1-methylidene-3H-1,2-benzothiazole (PubChem CID 87152546) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 2-methyl-1-methylidene-3H-1,2-benzothiazole.

Molecular Properties

Compound Name2-methyl-1-methylidene-3H-1,2-benzothiazole
PubChem CID87152546
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name2-methyl-1-methylidene-3H-1,2-benzothiazole
SMILESC=S1c2ccccc2CN1C
InChIInChI=1S/C9H11NS/c1-10-7-8-5-3-4-6-9(8)11(10)2/h3-6H,2,7H2,1H3
InChIKeyFXOBWGVHJRMXEW-UHFFFAOYSA-N
XLogP2.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-1,2-benzisothiazole-3(2H)-thione
CID 292326
2-butyl-3H-1,2-benzothiazole 1,1-dioxide
CID 13059142
2-Methyl-1,2-benzisothiazole-3(2H)-thione 1,1-dioxide
CID 278768
2-(Dimethylaminomethyl)thiophenol
CID 5247915
N,N-Dimethyl-1-[2-(methylsulfanyl)phenyl]methanamine
CID 12612618
2,3-Dihydrobenz[d]isothiazole
CID 21863969
2-butyl-3H-1,2-benzothiazole 1-oxide
CID 60209070
N-methyl-benzisothiazolinone
CID 67082890
N-cyclohexylbenzisothiazolone
CID 70508891
2-Benzylbenzisothiazolone
CID 129875789
2-(4-bromobutyl)-5-fluoro-3H-1,2-benzothiazole
CID 140354551
3-fluoro-2-methyl-3H-1,2-benzothiazole 1,1-dioxide
CID 174882947

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylidene-3H-1,2-benzothiazole?
The IUPAC name of 2-methyl-1-methylidene-3H-1,2-benzothiazole (CID 87152546) is 2-methyl-1-methylidene-3H-1,2-benzothiazole.
What is the SMILES notation for 2-methyl-1-methylidene-3H-1,2-benzothiazole?
The canonical SMILES for 2-methyl-1-methylidene-3H-1,2-benzothiazole is C=S1c2ccccc2CN1C.
What is the InChIKey of 2-methyl-1-methylidene-3H-1,2-benzothiazole?
The InChIKey is FXOBWGVHJRMXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-10-7-8-5-3-4-6-9(8)11(10)2/h3-6H,2,7H2,1H3.
What are the key properties of 2-methyl-1-methylidene-3H-1,2-benzothiazole?
2-methyl-1-methylidene-3H-1,2-benzothiazole has a molecular weight of 165.26 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylidene-3H-1,2-benzothiazole is sourced from PubChem (CID 87152546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).