2-amino-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile

C15H20N2OS — CID 107754807

IUPAC2-amino-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile
SMILESCC1OCCC1SCCC(N)(C#N)c1ccccc1
InChIInChI=1S/C15H20N2OS/c1-12-14(7-9-18-12)19-10-8-15(17,11-16)13-5-3-2-4-6-13/h2-6,12,14H,7-10,17H2,1H3
InChIKeyCHPXXMGHPUQVIH-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.66
Rot. Bonds5

About 2-amino-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile

2-amino-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile (PubChem CID 107754807) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-amino-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile.

Molecular Properties

Compound Name2-amino-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile
PubChem CID107754807
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name2-amino-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile
SMILESCC1OCCC1SCCC(N)(C#N)c1ccccc1
InChIInChI=1S/C15H20N2OS/c1-12-14(7-9-18-12)19-10-8-15(17,11-16)13-5-3-2-4-6-13/h2-6,12,14H,7-10,17H2,1H3
InChIKeyCHPXXMGHPUQVIH-UHFFFAOYSA-N
XLogP2.66
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(methylamino)-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile
CID 107754855
2-amino-3-(2-methyloxolan-3-yl)sulfanyl-2-phenylpropan-1-ol
CID 107764604
3-(2-methyloxolan-3-yl)sulfanyl-2-phenyl-2-(propylamino)propanenitrile
CID 107754803
2-amino-4-(cyclopentylmethylsulfanyl)-2-phenylbutanenitrile
CID 116693340
N-[3-(2-methyloxolan-3-yl)sulfanylpropyl]aniline
CID 107756872
2-amino-2-methyl-4-(2-methyloxolan-3-yl)sulfanylbutanamide
CID 107755170
2-(2-methyloxolan-3-yl)sulfanylethanol
CID 103847375
2-amino-4-[cyclohexyl(methyl)amino]-2-phenylbutanenitrile
CID 116692337
2-amino-4-(oxolan-2-ylmethoxy)-2-phenylbutanenitrile
CID 116692825
2-amino-4-[ethyl(oxolan-2-ylmethyl)amino]-2-phenylbutanenitrile
CID 116692484
2-amino-4-[cyclopropyl(2-methoxyethyl)amino]-2-phenylbutanenitrile
CID 116692499
2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile
CID 116693415

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile?
The IUPAC name of 2-amino-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile (CID 107754807) is 2-amino-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile.
What is the SMILES notation for 2-amino-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile?
The canonical SMILES for 2-amino-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile is CC1OCCC1SCCC(N)(C#N)c1ccccc1.
What is the InChIKey of 2-amino-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile?
The InChIKey is CHPXXMGHPUQVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-12-14(7-9-18-12)19-10-8-15(17,11-16)13-5-3-2-4-6-13/h2-6,12,14H,7-10,17H2,1H3.
What are the key properties of 2-amino-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile?
2-amino-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile has a molecular weight of 276.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile is sourced from PubChem (CID 107754807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).