4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]benzene-1,2-dicarbonitrile

C22H32N2O6S2 — CID 102163028

IUPAC4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]benzene-1,2-dicarbonitrile
SMILESCOCCOCCOCCSc1cc(C#N)c(C#N)cc1SCCOCCOCCOC
InChIInChI=1S/C22H32N2O6S2/c1-25-3-5-27-7-9-29-11-13-31-21-15-19(17-23)20(18-24)16-22(21)32-14-12-30-10-8-28-6-4-26-2/h15-16H,3-14H2,1-2H3
InChIKeyHMUVHBPYPXEQKP-UHFFFAOYSA-N
MW484.64 g/mol
LogP2.97
Rot. Bonds20

About 4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]benzene-1,2-dicarbonitrile

4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]benzene-1,2-dicarbonitrile (PubChem CID 102163028) has the molecular formula C22H32N2O6S2 and a molecular weight of 484.64 g/mol. Its IUPAC name is 4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]benzene-1,2-dicarbonitrile
PubChem CID102163028
Molecular FormulaC22H32N2O6S2
Molecular Weight484.64 g/mol
Exact Mass484.17
IUPAC Name4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]benzene-1,2-dicarbonitrile
SMILESCOCCOCCOCCSc1cc(C#N)c(C#N)cc1SCCOCCOCCOC
InChIInChI=1S/C22H32N2O6S2/c1-25-3-5-27-7-9-29-11-13-31-21-15-19(17-23)20(18-24)16-22(21)32-14-12-30-10-8-28-6-4-26-2/h15-16H,3-14H2,1-2H3
InChIKeyHMUVHBPYPXEQKP-UHFFFAOYSA-N
XLogP2.97
TPSA102.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2-methoxyethylsulfanyl)benzonitrile
CID 114893432
2-methoxy-1-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-nitrobenzene
CID 121255451
4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile
CID 50901663
4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile
CID 107789333
1-[3-[2-(2-methoxyethoxy)ethylsulfanyl]phenyl]-N-methylethanamine
CID 64663152
4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile
CID 104561582
2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
CID 103402474
2-chloro-4-(3-methoxypropylsulfanyl)benzonitrile
CID 63857733
4-[2-(2-methoxyethoxy)ethylsulfanyl]naphthalen-1-ol
CID 112596118
2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile
CID 115501655
1-methoxy-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethane
CID 102414986
2-(2-methoxyethylsulfanyl)-3-methylbenzonitrile
CID 107110812

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]benzene-1,2-dicarbonitrile (CID 102163028) is 4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]benzene-1,2-dicarbonitrile is COCCOCCOCCSc1cc(C#N)c(C#N)cc1SCCOCCOCCOC.
What is the InChIKey of 4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]benzene-1,2-dicarbonitrile?
The InChIKey is HMUVHBPYPXEQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6S2/c1-25-3-5-27-7-9-29-11-13-31-21-15-19(17-23)20(18-24)16-22(21)32-14-12-30-10-8-28-6-4-26-2/h15-16H,3-14H2,1-2H3.
What are the key properties of 4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]benzene-1,2-dicarbonitrile?
4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]benzene-1,2-dicarbonitrile has a molecular weight of 484.64 g/mol, XLogP of 2.97, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 102163028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).