2-tert-butyl-6-chloro-1-benzothiophene

C12H13ClS — CID 20747385

IUPAC2-tert-butyl-6-chloro-1-benzothiophene
SMILESCC(C)(C)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C12H13ClS/c1-12(2,3)11-6-8-4-5-9(13)7-10(8)14-11/h4-7H,1-3H3
InChIKeyWOYPPHLWHUFAIN-UHFFFAOYSA-N
MW224.76 g/mol
LogP4.85
Rot. Bonds

About 2-tert-butyl-6-chloro-1-benzothiophene

2-tert-butyl-6-chloro-1-benzothiophene (PubChem CID 20747385) has the molecular formula C12H13ClS and a molecular weight of 224.76 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-1-benzothiophene.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-1-benzothiophene
PubChem CID20747385
Molecular FormulaC12H13ClS
Molecular Weight224.76 g/mol
Exact Mass224.04
IUPAC Name2-tert-butyl-6-chloro-1-benzothiophene
SMILESCC(C)(C)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C12H13ClS/c1-12(2,3)11-6-8-4-5-9(13)7-10(8)14-11/h4-7H,1-3H3
InChIKeyWOYPPHLWHUFAIN-UHFFFAOYSA-N
XLogP4.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.76
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-tert-butyl-6-chloro-1-benzothiophene 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-tert-butyl-6-chloro-1-benzothiophene?
The IUPAC name of 2-tert-butyl-6-chloro-1-benzothiophene (CID 20747385) is 2-tert-butyl-6-chloro-1-benzothiophene.
What is the SMILES notation for 2-tert-butyl-6-chloro-1-benzothiophene?
The canonical SMILES for 2-tert-butyl-6-chloro-1-benzothiophene is CC(C)(C)c1cc2ccc(Cl)cc2s1.
What is the InChIKey of 2-tert-butyl-6-chloro-1-benzothiophene?
The InChIKey is WOYPPHLWHUFAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClS/c1-12(2,3)11-6-8-4-5-9(13)7-10(8)14-11/h4-7H,1-3H3.
What are the key properties of 2-tert-butyl-6-chloro-1-benzothiophene?
2-tert-butyl-6-chloro-1-benzothiophene has a molecular weight of 224.76 g/mol, XLogP of 4.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-1-benzothiophene is sourced from PubChem (CID 20747385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).