(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propanenitrile;hydrochloride

C13H19ClN2S — CID 171260201

IUPAC(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propanenitrile;hydrochloride
SMILESCC(C)(C)Sc1ccccc1[C@@H](N)CC#N.Cl
InChIInChI=1S/C13H18N2S.ClH/c1-13(2,3)16-12-7-5-4-6-10(12)11(15)8-9-14;/h4-7,11H,8,15H2,1-3H3;1H/t11-;/m0./s1
InChIKeyJDZAXEZOXFRYSC-MERQFXBCSA-N
MW270.83 g/mol
LogP3.91
Rot. Bonds3

About (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propanenitrile;hydrochloride

(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propanenitrile;hydrochloride (PubChem CID 171260201) has the molecular formula C13H19ClN2S and a molecular weight of 270.83 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propanenitrile;hydrochloride
PubChem CID171260201
Molecular FormulaC13H19ClN2S
Molecular Weight270.83 g/mol
Exact Mass270.10
IUPAC Name(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propanenitrile;hydrochloride
SMILESCC(C)(C)Sc1ccccc1[C@@H](N)CC#N.Cl
InChIInChI=1S/C13H18N2S.ClH/c1-13(2,3)16-12-7-5-4-6-10(12)11(15)8-9-14;/h4-7,11H,8,15H2,1-3H3;1H/t11-;/m0./s1
InChIKeyJDZAXEZOXFRYSC-MERQFXBCSA-N
XLogP3.91
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.83
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propanenitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-(2-tert-butylsulfanylphenyl)propane-1,3-diamine
CID 171234486
(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propan-1-ol;hydrochloride
CID 171234540
(1S)-1-(2-tert-butylsulfanylphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171234529
(1R)-1-(2-tert-butylsulfanylphenyl)butane-1,4-diamine
CID 171214856
(4R)-4-amino-4-(2-tert-butylsulfanylphenyl)butan-1-ol
CID 171214909
2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride
CID 171259902
(3R)-3-amino-3-(2-fluorophenyl)propanenitrile;hydrochloride
CID 171260293
(1R)-1-(2-tert-butylsulfanylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 171244579
(3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]propanenitrile
CID 171260206
(3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride
CID 171260087
(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)propan-2-ol
CID 171271209
(1R)-1-(2-tert-butylsulfanylphenyl)-2,2,2-trifluoroethanamine
CID 66511757

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propanenitrile;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propanenitrile;hydrochloride (CID 171260201) is (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propanenitrile;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propanenitrile;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propanenitrile;hydrochloride is CC(C)(C)Sc1ccccc1[C@@H](N)CC#N.Cl.
What is the InChIKey of (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propanenitrile;hydrochloride?
The InChIKey is JDZAXEZOXFRYSC-MERQFXBCSA-N. The full InChI is InChI=1S/C13H18N2S.ClH/c1-13(2,3)16-12-7-5-4-6-10(12)11(15)8-9-14;/h4-7,11H,8,15H2,1-3H3;1H/t11-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propanenitrile;hydrochloride?
(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propanenitrile;hydrochloride has a molecular weight of 270.83 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propanenitrile;hydrochloride is sourced from PubChem (CID 171260201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).