3,5,6-trimethyl-2,1-benzothiazole

C10H11NS — CID 59197119

IUPAC3,5,6-trimethyl-2,1-benzothiazole
SMILESCc1cc2nsc(C)c2cc1C
InChIInChI=1S/C10H11NS/c1-6-4-9-8(3)12-11-10(9)5-7(6)2/h4-5H,1-3H3
InChIKeyKTLLRTOWFQPHLA-UHFFFAOYSA-N
MW177.27 g/mol
LogP3.22
Rot. Bonds

About 3,5,6-trimethyl-2,1-benzothiazole

3,5,6-trimethyl-2,1-benzothiazole (PubChem CID 59197119) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 3,5,6-trimethyl-2,1-benzothiazole.

Molecular Properties

Compound Name3,5,6-trimethyl-2,1-benzothiazole
PubChem CID59197119
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name3,5,6-trimethyl-2,1-benzothiazole
SMILESCc1cc2nsc(C)c2cc1C
InChIInChI=1S/C10H11NS/c1-6-4-9-8(3)12-11-10(9)5-7(6)2/h4-5H,1-3H3
InChIKeyKTLLRTOWFQPHLA-UHFFFAOYSA-N
XLogP3.22
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trimethyl-2,1-benzothiazole?
The IUPAC name of 3,5,6-trimethyl-2,1-benzothiazole (CID 59197119) is 3,5,6-trimethyl-2,1-benzothiazole.
What is the SMILES notation for 3,5,6-trimethyl-2,1-benzothiazole?
The canonical SMILES for 3,5,6-trimethyl-2,1-benzothiazole is Cc1cc2nsc(C)c2cc1C.
What is the InChIKey of 3,5,6-trimethyl-2,1-benzothiazole?
The InChIKey is KTLLRTOWFQPHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-6-4-9-8(3)12-11-10(9)5-7(6)2/h4-5H,1-3H3.
What are the key properties of 3,5,6-trimethyl-2,1-benzothiazole?
3,5,6-trimethyl-2,1-benzothiazole has a molecular weight of 177.27 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethyl-2,1-benzothiazole is sourced from PubChem (CID 59197119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).