6-iodo-4-methyl-1,2-benzothiazole

C8H6INS — CID 143828653

IUPAC6-iodo-4-methyl-1,2-benzothiazole
SMILESCc1cc(I)cc2sncc12
InChIInChI=1S/C8H6INS/c1-5-2-6(9)3-8-7(5)4-10-11-8/h2-4H,1H3
InChIKeyQQJNKIMVDNMBNJ-UHFFFAOYSA-N
MW275.11 g/mol
LogP3.21
Rot. Bonds

About 6-iodo-4-methyl-1,2-benzothiazole

6-iodo-4-methyl-1,2-benzothiazole (PubChem CID 143828653) has the molecular formula C8H6INS and a molecular weight of 275.11 g/mol. Its IUPAC name is 6-iodo-4-methyl-1,2-benzothiazole.

Molecular Properties

Compound Name6-iodo-4-methyl-1,2-benzothiazole
PubChem CID143828653
Molecular FormulaC8H6INS
Molecular Weight275.11 g/mol
Exact Mass274.93
IUPAC Name6-iodo-4-methyl-1,2-benzothiazole
SMILESCc1cc(I)cc2sncc12
InChIInChI=1S/C8H6INS/c1-5-2-6(9)3-8-7(5)4-10-11-8/h2-4H,1H3
InChIKeyQQJNKIMVDNMBNJ-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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Frequently Asked Questions

What is the IUPAC name of 6-iodo-4-methyl-1,2-benzothiazole?
The IUPAC name of 6-iodo-4-methyl-1,2-benzothiazole (CID 143828653) is 6-iodo-4-methyl-1,2-benzothiazole.
What is the SMILES notation for 6-iodo-4-methyl-1,2-benzothiazole?
The canonical SMILES for 6-iodo-4-methyl-1,2-benzothiazole is Cc1cc(I)cc2sncc12.
What is the InChIKey of 6-iodo-4-methyl-1,2-benzothiazole?
The InChIKey is QQJNKIMVDNMBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6INS/c1-5-2-6(9)3-8-7(5)4-10-11-8/h2-4H,1H3.
What are the key properties of 6-iodo-4-methyl-1,2-benzothiazole?
6-iodo-4-methyl-1,2-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 6-iodo-4-methyl-1,2-benzothiazole is sourced from PubChem (CID 143828653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).