3-[2-(1-hydroxy-2-phenylsulfanylethyl)pyrrolidin-1-yl]propanenitrile

C15H20N2OS — CID 155141576

IUPAC3-[2-(1-hydroxy-2-phenylsulfanylethyl)pyrrolidin-1-yl]propanenitrile
SMILESN#CCCN1CCCC1C(O)CSc1ccccc1
InChIInChI=1S/C15H20N2OS/c16-9-5-11-17-10-4-8-14(17)15(18)12-19-13-6-2-1-3-7-13/h1-3,6-7,14-15,18H,4-5,8,10-12H2
InChIKeyJGRDWFBUHHGWHI-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.52
Rot. Bonds6

About 3-[2-(1-hydroxy-2-phenylsulfanylethyl)pyrrolidin-1-yl]propanenitrile

3-[2-(1-hydroxy-2-phenylsulfanylethyl)pyrrolidin-1-yl]propanenitrile (PubChem CID 155141576) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-[2-(1-hydroxy-2-phenylsulfanylethyl)pyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(1-hydroxy-2-phenylsulfanylethyl)pyrrolidin-1-yl]propanenitrile
PubChem CID155141576
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name3-[2-(1-hydroxy-2-phenylsulfanylethyl)pyrrolidin-1-yl]propanenitrile
SMILESN#CCCN1CCCC1C(O)CSc1ccccc1
InChIInChI=1S/C15H20N2OS/c16-9-5-11-17-10-4-8-14(17)15(18)12-19-13-6-2-1-3-7-13/h1-3,6-7,14-15,18H,4-5,8,10-12H2
InChIKeyJGRDWFBUHHGWHI-UHFFFAOYSA-N
XLogP2.52
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-(1-hydroxy-2-phenylsulfanylethyl)pyrrolidin-1-yl]propanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-hydroxy-2-phenylsulfanylethyl)pyrrolidin-1-yl]propanenitrile?
The IUPAC name of 3-[2-(1-hydroxy-2-phenylsulfanylethyl)pyrrolidin-1-yl]propanenitrile (CID 155141576) is 3-[2-(1-hydroxy-2-phenylsulfanylethyl)pyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[2-(1-hydroxy-2-phenylsulfanylethyl)pyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[2-(1-hydroxy-2-phenylsulfanylethyl)pyrrolidin-1-yl]propanenitrile is N#CCCN1CCCC1C(O)CSc1ccccc1.
What is the InChIKey of 3-[2-(1-hydroxy-2-phenylsulfanylethyl)pyrrolidin-1-yl]propanenitrile?
The InChIKey is JGRDWFBUHHGWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c16-9-5-11-17-10-4-8-14(17)15(18)12-19-13-6-2-1-3-7-13/h1-3,6-7,14-15,18H,4-5,8,10-12H2.
What are the key properties of 3-[2-(1-hydroxy-2-phenylsulfanylethyl)pyrrolidin-1-yl]propanenitrile?
3-[2-(1-hydroxy-2-phenylsulfanylethyl)pyrrolidin-1-yl]propanenitrile has a molecular weight of 276.40 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-hydroxy-2-phenylsulfanylethyl)pyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 155141576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).