5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole

C12H17NS — CID 167062065

IUPAC5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole
SMILESCC(C)(C)CC1=CC2N=CSC2C=C1
InChIInChI=1S/C12H17NS/c1-12(2,3)7-9-4-5-11-10(6-9)13-8-14-11/h4-6,8,10-11H,7H2,1-3H3
InChIKeyCEHIWLUVMKVUQX-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.43
Rot. Bonds1

About 5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole

5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole (PubChem CID 167062065) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole
PubChem CID167062065
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole
SMILESCC(C)(C)CC1=CC2N=CSC2C=C1
InChIInChI=1S/C12H17NS/c1-12(2,3)7-9-4-5-11-10(6-9)13-8-14-11/h4-6,8,10-11H,7H2,1-3H3
InChIKeyCEHIWLUVMKVUQX-UHFFFAOYSA-N
XLogP3.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(2,2-dimethylpropyl)-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 5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole?
The IUPAC name of 5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole (CID 167062065) is 5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole?
The canonical SMILES for 5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole is CC(C)(C)CC1=CC2N=CSC2C=C1.
What is the InChIKey of 5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole?
The InChIKey is CEHIWLUVMKVUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-12(2,3)7-9-4-5-11-10(6-9)13-8-14-11/h4-6,8,10-11H,7H2,1-3H3.
What are the key properties of 5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole?
5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole has a molecular weight of 207.34 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-3a,7a-dihydro-1,3-benzothiazole is sourced from PubChem (CID 167062065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).