2,6-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzothiazole

C9H13NS — CID 89495236

IUPAC2,6-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzothiazole
SMILESCC1=CC2SC(C)NC2C=C1
InChIInChI=1S/C9H13NS/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3-5,7-10H,1-2H3
InChIKeySESVITRQHAVNLI-UHFFFAOYSA-N
MW167.28 g/mol
LogP1.92
Rot. Bonds

About 2,6-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzothiazole

2,6-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzothiazole (PubChem CID 89495236) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 2,6-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2,6-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzothiazole
PubChem CID89495236
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name2,6-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzothiazole
SMILESCC1=CC2SC(C)NC2C=C1
InChIInChI=1S/C9H13NS/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3-5,7-10H,1-2H3
InChIKeySESVITRQHAVNLI-UHFFFAOYSA-N
XLogP1.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,6-dimethyl-2,3,3a,7a-tetrahydro-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 2,6-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2,6-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzothiazole (CID 89495236) is 2,6-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2,6-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2,6-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzothiazole is CC1=CC2SC(C)NC2C=C1.
What is the InChIKey of 2,6-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzothiazole?
The InChIKey is SESVITRQHAVNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3-5,7-10H,1-2H3.
What are the key properties of 2,6-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzothiazole?
2,6-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzothiazole has a molecular weight of 167.28 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 89495236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).