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

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

CAS: 42159-76-2

Formula: C13H18N2S

SMILES: CC(C)(C)C1CCC2=C(C1)SC(N)=C2C#N

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

InChI: InChI=1/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

Composition: C (66.62%), H (7.74%), N (11.95%), S (13.68%)

Molar Mass: 234.36

Atom Count: 34

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	234.119069762
Formal Charge	0
FSP3	0.62
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	QDIYAWBTKKYATE-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	68.34
Topological Polar Surface Area	49.81
Polarizability	25.79
Ring Count	2
Rotatable Bond Count	1

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