2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole

C8H11NS — CID 142272315

IUPAC2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole
SMILESCC1NC2CC=CC=C2S1
InChIInChI=1S/C8H11NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-3,5-7,9H,4H2,1H3
InChIKeyXGKVLNBTWHUUFM-UHFFFAOYSA-N
MW153.25 g/mol
LogP1.88
Rot. Bonds

About 2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole

2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole (PubChem CID 142272315) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole
PubChem CID142272315
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole
SMILESCC1NC2CC=CC=C2S1
InChIInChI=1S/C8H11NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-3,5-7,9H,4H2,1H3
InChIKeyXGKVLNBTWHUUFM-UHFFFAOYSA-N
XLogP1.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-methyl-2,3,3a,4-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-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole (CID 142272315) is 2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole is CC1NC2CC=CC=C2S1.
What is the InChIKey of 2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole?
The InChIKey is XGKVLNBTWHUUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-3,5-7,9H,4H2,1H3.
What are the key properties of 2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole?
2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole has a molecular weight of 153.25 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 142272315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).