2,3-bis(ethylsulfanyl)-2,3-bis(phenylsulfanylmethyl)butanedinitrile

C22H24N2S4 — CID 13441850

IUPAC2,3-bis(ethylsulfanyl)-2,3-bis(phenylsulfanylmethyl)butanedinitrile
SMILESCCSC(C#N)(CSc1ccccc1)C(C#N)(CSc1ccccc1)SCC
InChIInChI=1S/C22H24N2S4/c1-3-27-21(15-23,17-25-19-11-7-5-8-12-19)22(16-24,28-4-2)18-26-20-13-9-6-10-14-20/h5-14H,3-4,17-18H2,1-2H3
InChIKeyMVHGIYQRSODIAY-UHFFFAOYSA-N
MW444.72 g/mol
LogP6.60
Rot. Bonds11

About 2,3-bis(ethylsulfanyl)-2,3-bis(phenylsulfanylmethyl)butanedinitrile

2,3-bis(ethylsulfanyl)-2,3-bis(phenylsulfanylmethyl)butanedinitrile (PubChem CID 13441850) has the molecular formula C22H24N2S4 and a molecular weight of 444.72 g/mol. Its IUPAC name is 2,3-bis(ethylsulfanyl)-2,3-bis(phenylsulfanylmethyl)butanedinitrile.

Molecular Properties

Compound Name2,3-bis(ethylsulfanyl)-2,3-bis(phenylsulfanylmethyl)butanedinitrile
PubChem CID13441850
Molecular FormulaC22H24N2S4
Molecular Weight444.72 g/mol
Exact Mass444.08
IUPAC Name2,3-bis(ethylsulfanyl)-2,3-bis(phenylsulfanylmethyl)butanedinitrile
SMILESCCSC(C#N)(CSc1ccccc1)C(C#N)(CSc1ccccc1)SCC
InChIInChI=1S/C22H24N2S4/c1-3-27-21(15-23,17-25-19-11-7-5-8-12-19)22(16-24,28-4-2)18-26-20-13-9-6-10-14-20/h5-14H,3-4,17-18H2,1-2H3
InChIKeyMVHGIYQRSODIAY-UHFFFAOYSA-N
XLogP6.60
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.72
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(ethylsulfanyl)-2,3-bis(phenylsulfanylmethyl)butanedinitrile?
The IUPAC name of 2,3-bis(ethylsulfanyl)-2,3-bis(phenylsulfanylmethyl)butanedinitrile (CID 13441850) is 2,3-bis(ethylsulfanyl)-2,3-bis(phenylsulfanylmethyl)butanedinitrile.
What is the SMILES notation for 2,3-bis(ethylsulfanyl)-2,3-bis(phenylsulfanylmethyl)butanedinitrile?
The canonical SMILES for 2,3-bis(ethylsulfanyl)-2,3-bis(phenylsulfanylmethyl)butanedinitrile is CCSC(C#N)(CSc1ccccc1)C(C#N)(CSc1ccccc1)SCC.
What is the InChIKey of 2,3-bis(ethylsulfanyl)-2,3-bis(phenylsulfanylmethyl)butanedinitrile?
The InChIKey is MVHGIYQRSODIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2S4/c1-3-27-21(15-23,17-25-19-11-7-5-8-12-19)22(16-24,28-4-2)18-26-20-13-9-6-10-14-20/h5-14H,3-4,17-18H2,1-2H3.
What are the key properties of 2,3-bis(ethylsulfanyl)-2,3-bis(phenylsulfanylmethyl)butanedinitrile?
2,3-bis(ethylsulfanyl)-2,3-bis(phenylsulfanylmethyl)butanedinitrile has a molecular weight of 444.72 g/mol, XLogP of 6.60, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(ethylsulfanyl)-2,3-bis(phenylsulfanylmethyl)butanedinitrile is sourced from PubChem (CID 13441850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).