(2S)-3-ethoxy-2-(2-phenylsulfanylphenyl)propanenitrile

C17H17NOS — CID 146169835

IUPAC(2S)-3-ethoxy-2-(2-phenylsulfanylphenyl)propanenitrile
SMILESCCOC[C@H](C#N)c1ccccc1Sc1ccccc1
InChIInChI=1S/C17H17NOS/c1-2-19-13-14(12-18)16-10-6-7-11-17(16)20-15-8-4-3-5-9-15/h3-11,14H,2,13H2,1H3/t14-/m0/s1
InChIKeyQDQWJZUINDFKRL-AWEZNQCLSA-N
MW283.40 g/mol
LogP4.48
Rot. Bonds6

About (2S)-3-ethoxy-2-(2-phenylsulfanylphenyl)propanenitrile

(2S)-3-ethoxy-2-(2-phenylsulfanylphenyl)propanenitrile (PubChem CID 146169835) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is (2S)-3-ethoxy-2-(2-phenylsulfanylphenyl)propanenitrile.

Molecular Properties

Compound Name(2S)-3-ethoxy-2-(2-phenylsulfanylphenyl)propanenitrile
PubChem CID146169835
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name(2S)-3-ethoxy-2-(2-phenylsulfanylphenyl)propanenitrile
SMILESCCOC[C@H](C#N)c1ccccc1Sc1ccccc1
InChIInChI=1S/C17H17NOS/c1-2-19-13-14(12-18)16-10-6-7-11-17(16)20-15-8-4-3-5-9-15/h3-11,14H,2,13H2,1H3/t14-/m0/s1
InChIKeyQDQWJZUINDFKRL-AWEZNQCLSA-N
XLogP4.48
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-ethoxy-2-(2-phenylsulfanylphenyl)propanenitrile?
The IUPAC name of (2S)-3-ethoxy-2-(2-phenylsulfanylphenyl)propanenitrile (CID 146169835) is (2S)-3-ethoxy-2-(2-phenylsulfanylphenyl)propanenitrile.
What is the SMILES notation for (2S)-3-ethoxy-2-(2-phenylsulfanylphenyl)propanenitrile?
The canonical SMILES for (2S)-3-ethoxy-2-(2-phenylsulfanylphenyl)propanenitrile is CCOC[C@H](C#N)c1ccccc1Sc1ccccc1.
What is the InChIKey of (2S)-3-ethoxy-2-(2-phenylsulfanylphenyl)propanenitrile?
The InChIKey is QDQWJZUINDFKRL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17NOS/c1-2-19-13-14(12-18)16-10-6-7-11-17(16)20-15-8-4-3-5-9-15/h3-11,14H,2,13H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-3-ethoxy-2-(2-phenylsulfanylphenyl)propanenitrile?
(2S)-3-ethoxy-2-(2-phenylsulfanylphenyl)propanenitrile has a molecular weight of 283.40 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-ethoxy-2-(2-phenylsulfanylphenyl)propanenitrile is sourced from PubChem (CID 146169835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).