3-(2-methyloxolan-3-yl)sulfanyl-2-phenyl-2-(propylamino)propanenitrile

C17H24N2OS — CID 107754803

IUPAC3-(2-methyloxolan-3-yl)sulfanyl-2-phenyl-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)(CSC1CCOC1C)c1ccccc1
InChIInChI=1S/C17H24N2OS/c1-3-10-19-17(12-18,15-7-5-4-6-8-15)13-21-16-9-11-20-14(16)2/h4-8,14,16,19H,3,9-11,13H2,1-2H3
InChIKeyCBOLDKHQGJOGSV-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.32
Rot. Bonds7

About 3-(2-methyloxolan-3-yl)sulfanyl-2-phenyl-2-(propylamino)propanenitrile

3-(2-methyloxolan-3-yl)sulfanyl-2-phenyl-2-(propylamino)propanenitrile (PubChem CID 107754803) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 3-(2-methyloxolan-3-yl)sulfanyl-2-phenyl-2-(propylamino)propanenitrile.

Molecular Properties

Compound Name3-(2-methyloxolan-3-yl)sulfanyl-2-phenyl-2-(propylamino)propanenitrile
PubChem CID107754803
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name3-(2-methyloxolan-3-yl)sulfanyl-2-phenyl-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)(CSC1CCOC1C)c1ccccc1
InChIInChI=1S/C17H24N2OS/c1-3-10-19-17(12-18,15-7-5-4-6-8-15)13-21-16-9-11-20-14(16)2/h4-8,14,16,19H,3,9-11,13H2,1-2H3
InChIKeyCBOLDKHQGJOGSV-UHFFFAOYSA-N
XLogP3.32
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.32
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
3-(cyclopentylmethylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile
CID 63120186
2-amino-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile
CID 107754807
3-(3-methylbutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile
CID 107754942
2-amino-3-(2-methyloxolan-3-yl)sulfanyl-2-phenylpropan-1-ol
CID 107764604
3-[methyl(oxolan-3-yl)amino]-2-phenyl-2-(propylamino)propanenitrile
CID 82730933
3-[cyclopropylmethyl(ethyl)amino]-2-phenyl-2-(propylamino)propanenitrile
CID 63955665
3-(2-cyclopropylethoxy)-2-phenyl-2-(propylamino)propanenitrile
CID 106204090
2-(methylamino)-3-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylpropanenitrile
CID 82748972
3-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-phenylpropanenitrile
CID 63120185
2-(methylamino)-4-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylbutanenitrile
CID 116692652
2-(ethylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanenitrile
CID 116693325

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyloxolan-3-yl)sulfanyl-2-phenyl-2-(propylamino)propanenitrile?
The IUPAC name of 3-(2-methyloxolan-3-yl)sulfanyl-2-phenyl-2-(propylamino)propanenitrile (CID 107754803) is 3-(2-methyloxolan-3-yl)sulfanyl-2-phenyl-2-(propylamino)propanenitrile.
What is the SMILES notation for 3-(2-methyloxolan-3-yl)sulfanyl-2-phenyl-2-(propylamino)propanenitrile?
The canonical SMILES for 3-(2-methyloxolan-3-yl)sulfanyl-2-phenyl-2-(propylamino)propanenitrile is CCCNC(C#N)(CSC1CCOC1C)c1ccccc1.
What is the InChIKey of 3-(2-methyloxolan-3-yl)sulfanyl-2-phenyl-2-(propylamino)propanenitrile?
The InChIKey is CBOLDKHQGJOGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-3-10-19-17(12-18,15-7-5-4-6-8-15)13-21-16-9-11-20-14(16)2/h4-8,14,16,19H,3,9-11,13H2,1-2H3.
What are the key properties of 3-(2-methyloxolan-3-yl)sulfanyl-2-phenyl-2-(propylamino)propanenitrile?
3-(2-methyloxolan-3-yl)sulfanyl-2-phenyl-2-(propylamino)propanenitrile has a molecular weight of 304.46 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyloxolan-3-yl)sulfanyl-2-phenyl-2-(propylamino)propanenitrile is sourced from PubChem (CID 107754803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).