3,5-dimethyl-1,2-benzothiazole

C9H9NS — CID 14145205

IUPAC3,5-dimethyl-1,2-benzothiazole
SMILESCc1ccc2snc(C)c2c1
InChIInChI=1S/C9H9NS/c1-6-3-4-9-8(5-6)7(2)10-11-9/h3-5H,1-2H3
InChIKeyMSIJMMGTNBZWQC-UHFFFAOYSA-N
MW163.24 g/mol
LogP2.91
Rot. Bonds

About 3,5-dimethyl-1,2-benzothiazole

3,5-dimethyl-1,2-benzothiazole (PubChem CID 14145205) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 3,5-dimethyl-1,2-benzothiazole.

Molecular Properties

Compound Name3,5-dimethyl-1,2-benzothiazole
PubChem CID14145205
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name3,5-dimethyl-1,2-benzothiazole
SMILESCc1ccc2snc(C)c2c1
InChIInChI=1S/C9H9NS/c1-6-3-4-9-8(5-6)7(2)10-11-9/h3-5H,1-2H3
InChIKeyMSIJMMGTNBZWQC-UHFFFAOYSA-N
XLogP2.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1,2-benzothiazole?
The IUPAC name of 3,5-dimethyl-1,2-benzothiazole (CID 14145205) is 3,5-dimethyl-1,2-benzothiazole.
What is the SMILES notation for 3,5-dimethyl-1,2-benzothiazole?
The canonical SMILES for 3,5-dimethyl-1,2-benzothiazole is Cc1ccc2snc(C)c2c1.
What is the InChIKey of 3,5-dimethyl-1,2-benzothiazole?
The InChIKey is MSIJMMGTNBZWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-6-3-4-9-8(5-6)7(2)10-11-9/h3-5H,1-2H3.
What are the key properties of 3,5-dimethyl-1,2-benzothiazole?
3,5-dimethyl-1,2-benzothiazole has a molecular weight of 163.24 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1,2-benzothiazole is sourced from PubChem (CID 14145205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).