5-methyl-2-methylsulfanyl-1,3-benzothiazole

C9H9NS2 — CID 10655478

IUPAC5-methyl-2-methylsulfanyl-1,3-benzothiazole
SMILESCSc1nc2cc(C)ccc2s1
InChIInChI=1S/C9H9NS2/c1-6-3-4-8-7(5-6)10-9(11-2)12-8/h3-5H,1-2H3
InChIKeyZQSCHWFUWXOGSH-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.33
Rot. Bonds1

About 5-methyl-2-methylsulfanyl-1,3-benzothiazole

5-methyl-2-methylsulfanyl-1,3-benzothiazole (PubChem CID 10655478) has the molecular formula C9H9NS2 and a molecular weight of 195.31 g/mol. Its IUPAC name is 5-methyl-2-methylsulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-methyl-2-methylsulfanyl-1,3-benzothiazole
PubChem CID10655478
Molecular FormulaC9H9NS2
Molecular Weight195.31 g/mol
Exact Mass195.02
IUPAC Name5-methyl-2-methylsulfanyl-1,3-benzothiazole
SMILESCSc1nc2cc(C)ccc2s1
InChIInChI=1S/C9H9NS2/c1-6-3-4-8-7(5-6)10-9(11-2)12-8/h3-5H,1-2H3
InChIKeyZQSCHWFUWXOGSH-UHFFFAOYSA-N
XLogP3.33
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-methylsulfanyl-1,3-benzothiazole?
The IUPAC name of 5-methyl-2-methylsulfanyl-1,3-benzothiazole (CID 10655478) is 5-methyl-2-methylsulfanyl-1,3-benzothiazole.
What is the SMILES notation for 5-methyl-2-methylsulfanyl-1,3-benzothiazole?
The canonical SMILES for 5-methyl-2-methylsulfanyl-1,3-benzothiazole is CSc1nc2cc(C)ccc2s1.
What is the InChIKey of 5-methyl-2-methylsulfanyl-1,3-benzothiazole?
The InChIKey is ZQSCHWFUWXOGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS2/c1-6-3-4-8-7(5-6)10-9(11-2)12-8/h3-5H,1-2H3.
What are the key properties of 5-methyl-2-methylsulfanyl-1,3-benzothiazole?
5-methyl-2-methylsulfanyl-1,3-benzothiazole has a molecular weight of 195.31 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-methylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 10655478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).