2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile

C14H20N2OS — CID 116693415

IUPAC2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile
SMILESCC(CO)CSCCC(N)(C#N)c1ccccc1
InChIInChI=1S/C14H20N2OS/c1-12(9-17)10-18-8-7-14(16,11-15)13-5-3-2-4-6-13/h2-6,12,17H,7-10,16H2,1H3
InChIKeyBEKVKDXBSDZTFZ-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.12
Rot. Bonds7

About 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile

2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile (PubChem CID 116693415) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile.

Molecular Properties

Compound Name2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile
PubChem CID116693415
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile
SMILESCC(CO)CSCCC(N)(C#N)c1ccccc1
InChIInChI=1S/C14H20N2OS/c1-12(9-17)10-18-8-7-14(16,11-15)13-5-3-2-4-6-13/h2-6,12,17H,7-10,16H2,1H3
InChIKeyBEKVKDXBSDZTFZ-UHFFFAOYSA-N
XLogP2.12
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-amino-3-cyano-3-phenylpropyl)sulfanyl-N-methylacetamide
CID 114231878
2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-phenylbutanenitrile
CID 114791605
methyl 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanoate
CID 116694763
2-amino-4-[(3-methylphenyl)methylsulfanyl]-2-phenylbutanenitrile
CID 116693299
2-amino-4-(cyclopentylmethylsulfanyl)-2-phenylbutanenitrile
CID 116693340
2-amino-4-[ethyl(propan-2-yl)amino]-2-phenylbutanenitrile
CID 116692380
2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylbutanenitrile
CID 116693277
2-amino-4-(2-methylpentoxy)-2-phenylbutanenitrile
CID 103284840
2-amino-2-phenyl-4-pyridin-2-ylsulfanylbutanenitrile
CID 116693137
methyl 2-amino-4-(2-methylbutylsulfanyl)-2-phenylbutanoate
CID 107755976
2-amino-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile
CID 107754807
2-amino-4-[1-cyclopropylethyl(methyl)amino]-2-phenylbutanenitrile
CID 116692435

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile?
The IUPAC name of 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile (CID 116693415) is 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile.
What is the SMILES notation for 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile?
The canonical SMILES for 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile is CC(CO)CSCCC(N)(C#N)c1ccccc1.
What is the InChIKey of 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile?
The InChIKey is BEKVKDXBSDZTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-12(9-17)10-18-8-7-14(16,11-15)13-5-3-2-4-6-13/h2-6,12,17H,7-10,16H2,1H3.
What are the key properties of 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile?
2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile has a molecular weight of 264.39 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile is sourced from PubChem (CID 116693415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).