3-[2-[2-(2-cyanoethoxy)ethylsulfanyl]ethoxy]propanenitrile

C10H16N2O2S — CID 13446507

IUPAC3-[2-[2-(2-cyanoethoxy)ethylsulfanyl]ethoxy]propanenitrile
SMILESN#CCCOCCSCCOCCC#N
InChIInChI=1S/C10H16N2O2S/c11-3-1-5-13-7-9-15-10-8-14-6-2-4-12/h1-2,5-10H2
InChIKeyMTNWAYKSQDTPFM-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.58
Rot. Bonds10

About 3-[2-[2-(2-cyanoethoxy)ethylsulfanyl]ethoxy]propanenitrile

3-[2-[2-(2-cyanoethoxy)ethylsulfanyl]ethoxy]propanenitrile (PubChem CID 13446507) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 3-[2-[2-(2-cyanoethoxy)ethylsulfanyl]ethoxy]propanenitrile.

Molecular Properties

Compound Name3-[2-[2-(2-cyanoethoxy)ethylsulfanyl]ethoxy]propanenitrile
PubChem CID13446507
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name3-[2-[2-(2-cyanoethoxy)ethylsulfanyl]ethoxy]propanenitrile
SMILESN#CCCOCCSCCOCCC#N
InChIInChI=1S/C10H16N2O2S/c11-3-1-5-13-7-9-15-10-8-14-6-2-4-12/h1-2,5-10H2
InChIKeyMTNWAYKSQDTPFM-UHFFFAOYSA-N
XLogP1.58
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-cyanoethoxy)ethylsulfanyl]ethoxy]propanenitrile?
The IUPAC name of 3-[2-[2-(2-cyanoethoxy)ethylsulfanyl]ethoxy]propanenitrile (CID 13446507) is 3-[2-[2-(2-cyanoethoxy)ethylsulfanyl]ethoxy]propanenitrile.
What is the SMILES notation for 3-[2-[2-(2-cyanoethoxy)ethylsulfanyl]ethoxy]propanenitrile?
The canonical SMILES for 3-[2-[2-(2-cyanoethoxy)ethylsulfanyl]ethoxy]propanenitrile is N#CCCOCCSCCOCCC#N.
What is the InChIKey of 3-[2-[2-(2-cyanoethoxy)ethylsulfanyl]ethoxy]propanenitrile?
The InChIKey is MTNWAYKSQDTPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c11-3-1-5-13-7-9-15-10-8-14-6-2-4-12/h1-2,5-10H2.
What are the key properties of 3-[2-[2-(2-cyanoethoxy)ethylsulfanyl]ethoxy]propanenitrile?
3-[2-[2-(2-cyanoethoxy)ethylsulfanyl]ethoxy]propanenitrile has a molecular weight of 228.32 g/mol, XLogP of 1.58, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-cyanoethoxy)ethylsulfanyl]ethoxy]propanenitrile is sourced from PubChem (CID 13446507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).