6,7a-dimethyl-3aH-1,3-benzothiazole

C9H11NS — CID 89075789

IUPAC6,7a-dimethyl-3aH-1,3-benzothiazole
SMILESCC1=CC2(C)SC=NC2C=C1
InChIInChI=1S/C9H11NS/c1-7-3-4-8-9(2,5-7)11-6-10-8/h3-6,8H,1-2H3
InChIKeyKJMFROABURRYCZ-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.40
Rot. Bonds

About 6,7a-dimethyl-3aH-1,3-benzothiazole

6,7a-dimethyl-3aH-1,3-benzothiazole (PubChem CID 89075789) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 6,7a-dimethyl-3aH-1,3-benzothiazole.

Molecular Properties

Compound Name6,7a-dimethyl-3aH-1,3-benzothiazole
PubChem CID89075789
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name6,7a-dimethyl-3aH-1,3-benzothiazole
SMILESCC1=CC2(C)SC=NC2C=C1
InChIInChI=1S/C9H11NS/c1-7-3-4-8-9(2,5-7)11-6-10-8/h3-6,8H,1-2H3
InChIKeyKJMFROABURRYCZ-UHFFFAOYSA-N
XLogP2.40
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,7a-dimethyl-3aH-1,3-benzothiazole?
The IUPAC name of 6,7a-dimethyl-3aH-1,3-benzothiazole (CID 89075789) is 6,7a-dimethyl-3aH-1,3-benzothiazole.
What is the SMILES notation for 6,7a-dimethyl-3aH-1,3-benzothiazole?
The canonical SMILES for 6,7a-dimethyl-3aH-1,3-benzothiazole is CC1=CC2(C)SC=NC2C=C1.
What is the InChIKey of 6,7a-dimethyl-3aH-1,3-benzothiazole?
The InChIKey is KJMFROABURRYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-7-3-4-8-9(2,5-7)11-6-10-8/h3-6,8H,1-2H3.
What are the key properties of 6,7a-dimethyl-3aH-1,3-benzothiazole?
6,7a-dimethyl-3aH-1,3-benzothiazole has a molecular weight of 165.26 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7a-dimethyl-3aH-1,3-benzothiazole is sourced from PubChem (CID 89075789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).