2-iodo-6-methyl-1,3-benzothiazole

C8H6INS — CID 90078540

IUPAC2-iodo-6-methyl-1,3-benzothiazole
SMILESCc1ccc2nc(I)sc2c1
InChIInChI=1S/C8H6INS/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3
InChIKeyZJBQXIOEBUQGJN-UHFFFAOYSA-N
MW275.11 g/mol
LogP3.21
Rot. Bonds

About 2-iodo-6-methyl-1,3-benzothiazole

2-iodo-6-methyl-1,3-benzothiazole (PubChem CID 90078540) has the molecular formula C8H6INS and a molecular weight of 275.11 g/mol. Its IUPAC name is 2-iodo-6-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-iodo-6-methyl-1,3-benzothiazole
PubChem CID90078540
Molecular FormulaC8H6INS
Molecular Weight275.11 g/mol
Exact Mass274.93
IUPAC Name2-iodo-6-methyl-1,3-benzothiazole
SMILESCc1ccc2nc(I)sc2c1
InChIInChI=1S/C8H6INS/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3
InChIKeyZJBQXIOEBUQGJN-UHFFFAOYSA-N
XLogP3.21
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-methyl-1,3-benzothiazole
CID 2049866
6-chloro-2-iodo-1,3-benzothiazole
CID 18967167
2-fluoro-6-methyl-1,3-benzothiazole
CID 23270279
2-ethyl-6-methyl-1,3-benzothiazole
CID 22899424
2-(6-methyl-1,3-benzothiazol-2-yl)benzene-1,3-diol
CID 136813339
6-methyl-N-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine
CID 79142410
2-(2,6-difluorophenyl)-6-methyl-1,3-benzothiazole
CID 102236318
(6-methyl-1,3-benzothiazol-2-yl)methanethiol
CID 137419548
2-(2,5-dimethylpyrrol-1-yl)-6-methyl-1,3-benzothiazole
CID 774195
6-methyl-N-(4-methylphenyl)-1,3-benzothiazol-2-amine
CID 12955114
2-ethylsulfanyl-6-methyl-1,3-benzothiazole
CID 119093087
2-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)propan-2-amine
CID 79142285

Frequently Asked Questions

What is the IUPAC name of 2-iodo-6-methyl-1,3-benzothiazole?
The IUPAC name of 2-iodo-6-methyl-1,3-benzothiazole (CID 90078540) is 2-iodo-6-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-iodo-6-methyl-1,3-benzothiazole?
The canonical SMILES for 2-iodo-6-methyl-1,3-benzothiazole is Cc1ccc2nc(I)sc2c1.
What is the InChIKey of 2-iodo-6-methyl-1,3-benzothiazole?
The InChIKey is ZJBQXIOEBUQGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6INS/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3.
What are the key properties of 2-iodo-6-methyl-1,3-benzothiazole?
2-iodo-6-methyl-1,3-benzothiazole has a molecular weight of 275.11 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-6-methyl-1,3-benzothiazole is sourced from PubChem (CID 90078540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).