2,7-dimethyl-3a,7a-dihydro-1,3-benzothiazole

C9H11NS — CID 89495237

IUPAC2,7-dimethyl-3a,7a-dihydro-1,3-benzothiazole
SMILESCC1=CC=CC2N=C(C)SC12
InChIInChI=1S/C9H11NS/c1-6-4-3-5-8-9(6)11-7(2)10-8/h3-5,8-9H,1-2H3
InChIKeyOPAWROLSFOXSEQ-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.40
Rot. Bonds

About 2,7-dimethyl-3a,7a-dihydro-1,3-benzothiazole

2,7-dimethyl-3a,7a-dihydro-1,3-benzothiazole (PubChem CID 89495237) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 2,7-dimethyl-3a,7a-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2,7-dimethyl-3a,7a-dihydro-1,3-benzothiazole
PubChem CID89495237
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name2,7-dimethyl-3a,7a-dihydro-1,3-benzothiazole
SMILESCC1=CC=CC2N=C(C)SC12
InChIInChI=1S/C9H11NS/c1-6-4-3-5-8-9(6)11-7(2)10-8/h3-5,8-9H,1-2H3
InChIKeyOPAWROLSFOXSEQ-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

Analyze 2,7-dimethyl-3a,7a-dihydro-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-3a,7a-dihydro-1,3-benzothiazole?
The IUPAC name of 2,7-dimethyl-3a,7a-dihydro-1,3-benzothiazole (CID 89495237) is 2,7-dimethyl-3a,7a-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2,7-dimethyl-3a,7a-dihydro-1,3-benzothiazole?
The canonical SMILES for 2,7-dimethyl-3a,7a-dihydro-1,3-benzothiazole is CC1=CC=CC2N=C(C)SC12.
What is the InChIKey of 2,7-dimethyl-3a,7a-dihydro-1,3-benzothiazole?
The InChIKey is OPAWROLSFOXSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-6-4-3-5-8-9(6)11-7(2)10-8/h3-5,8-9H,1-2H3.
What are the key properties of 2,7-dimethyl-3a,7a-dihydro-1,3-benzothiazole?
2,7-dimethyl-3a,7a-dihydro-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 2,7-dimethyl-3a,7a-dihydro-1,3-benzothiazole is sourced from PubChem (CID 89495237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).