6-methyl-1,3-benzothiazole

C8H7NS — CID 3745455

IUPAC6-methyl-1,3-benzothiazole
SMILESCc1ccc2ncsc2c1
InChIInChI=1S/C8H7NS/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3
InChIKeyIVKILQAPNDCUNJ-UHFFFAOYSA-N
MW149.22 g/mol
LogP2.60
Rot. Bonds

About 6-methyl-1,3-benzothiazole

6-methyl-1,3-benzothiazole (PubChem CID 3745455) has the molecular formula C8H7NS and a molecular weight of 149.22 g/mol. Its IUPAC name is 6-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-methyl-1,3-benzothiazole
PubChem CID3745455
Molecular FormulaC8H7NS
Molecular Weight149.22 g/mol
Exact Mass149.03
IUPAC Name6-methyl-1,3-benzothiazole
SMILESCc1ccc2ncsc2c1
InChIInChI=1S/C8H7NS/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3
InChIKeyIVKILQAPNDCUNJ-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 6-methyl-1,3-benzothiazole?
The IUPAC name of 6-methyl-1,3-benzothiazole (CID 3745455) is 6-methyl-1,3-benzothiazole.
What is the SMILES notation for 6-methyl-1,3-benzothiazole?
The canonical SMILES for 6-methyl-1,3-benzothiazole is Cc1ccc2ncsc2c1.
What is the InChIKey of 6-methyl-1,3-benzothiazole?
The InChIKey is IVKILQAPNDCUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3.
What are the key properties of 6-methyl-1,3-benzothiazole?
6-methyl-1,3-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 6-methyl-1,3-benzothiazole is sourced from PubChem (CID 3745455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).