3-methyl-2,1-benzothiazole

C8H7NS — CID 529491

IUPAC3-methyl-2,1-benzothiazole
SMILESCc1snc2ccccc12
InChIInChI=1S/C8H7NS/c1-6-7-4-2-3-5-8(7)9-10-6/h2-5H,1H3
InChIKeyYJRLOOVPHLBHIZ-UHFFFAOYSA-N
MW149.22 g/mol
LogP2.60
Rot. Bonds

About 3-methyl-2,1-benzothiazole

3-methyl-2,1-benzothiazole (PubChem CID 529491) has the molecular formula C8H7NS and a molecular weight of 149.22 g/mol. Its IUPAC name is 3-methyl-2,1-benzothiazole.

Molecular Properties

Compound Name3-methyl-2,1-benzothiazole
PubChem CID529491
Molecular FormulaC8H7NS
Molecular Weight149.22 g/mol
Exact Mass149.03
IUPAC Name3-methyl-2,1-benzothiazole
SMILESCc1snc2ccccc12
InChIInChI=1S/C8H7NS/c1-6-7-4-2-3-5-8(7)9-10-6/h2-5H,1H3
InChIKeyYJRLOOVPHLBHIZ-UHFFFAOYSA-N
XLogP2.60
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,1-benzothiazole?
The IUPAC name of 3-methyl-2,1-benzothiazole (CID 529491) is 3-methyl-2,1-benzothiazole.
What is the SMILES notation for 3-methyl-2,1-benzothiazole?
The canonical SMILES for 3-methyl-2,1-benzothiazole is Cc1snc2ccccc12.
What is the InChIKey of 3-methyl-2,1-benzothiazole?
The InChIKey is YJRLOOVPHLBHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS/c1-6-7-4-2-3-5-8(7)9-10-6/h2-5H,1H3.
What are the key properties of 3-methyl-2,1-benzothiazole?
3-methyl-2,1-benzothiazole has a molecular weight of 149.22 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,1-benzothiazole is sourced from PubChem (CID 529491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).