CAS 42159-76-2|2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile|2-Amino-6-tert-butyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carbonitrile|2-amino-6-tert-butyl-4,5,6,7-tetrahydr...

General Information

Structure

Molecular Formula

C₁₃H₁₈N₂S

Molecular Mass

234.36042

Exact Mass

234.11906959

Charge

InChI

InChI=1S/C13H18N2S/c1-13(2,3)8-4-5-9-10(7-14)12(15)16-11(9)6-8/h8H,4-6,15H2,1-3H3

InChIKey

QDIYAWBTKKYATE-UHFFFAOYSA-N

Canonic Smiles

N#Cc1c(N)sc2c1CCC(C2)C(C)(C)C

Isomeric Smiles

c1(c(sc2c1CCC(C2)C(C)(C)C)N)C#N

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.8502016

LogD (pH = 7.4)

3.8502016

Log P

3.8502016

Molar Refractivity

68.3393

Polarizability

25.788416

Polar Surface Area

49.81

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Synonyms

2-Amino-6-tert-butyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carbonitrile2-Amino-6-(tert-butyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile2-Amino-3-cyano-6-(tert-butyl)-4,5,6,7-tetrahydrobenzo[b]thiophene2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

IUPAC name

2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

MDL Number

CAS Number