CAS 4651-91-6|2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile|2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile|2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile|2-Amino...

General Information

Structure

Molecular Formula

C₉H₁₀N₂S

Molecular Mass

178.2541

Exact Mass

178.05646933

Charge

InChI

InChI=1S/C9H10N2S/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h1-4,11H2

InChIKey

ADHVMGAFAKSNOM-UHFFFAOYSA-N

Canonic Smiles

N#Cc1c(N)sc2c1CCCC2

Isomeric Smiles

s1c(c(c2c1CCCC2)C#N)N

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.5315475

LogD (pH = 7.4)

2.5315475

Log P

2.5315475

Molar Refractivity

50.166

Polarizability

18.43412

Polar Surface Area

49.81

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

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

IUPAC Traditional name

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

Synonyms

2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile2-Amino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carbonitrile2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile2-氨基-4,5,6,7-四氢苯并[b]噻吩-3-腈

Names and Identifiers

Registration numbers

MDL Number

CAS Number

EC Number

PubChem CID

PubChem SID