2-ethenyl-2-prop-2-enylsulfanyloxysulfanylpropanedinitrile

C8H8N2OS2 — CID 88501652

IUPAC2-ethenyl-2-prop-2-enylsulfanyloxysulfanylpropanedinitrile
SMILESC=CCSOSC(C#N)(C#N)C=C
InChIInChI=1S/C8H8N2OS2/c1-3-5-12-11-13-8(4-2,6-9)7-10/h3-4H,1-2,5H2
InChIKeyIXFOHPLDZUWBGU-UHFFFAOYSA-N
MW212.30 g/mol
LogP2.46
Rot. Bonds6

About 2-ethenyl-2-prop-2-enylsulfanyloxysulfanylpropanedinitrile

2-ethenyl-2-prop-2-enylsulfanyloxysulfanylpropanedinitrile (PubChem CID 88501652) has the molecular formula C8H8N2OS2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 2-ethenyl-2-prop-2-enylsulfanyloxysulfanylpropanedinitrile.

Molecular Properties

Compound Name2-ethenyl-2-prop-2-enylsulfanyloxysulfanylpropanedinitrile
PubChem CID88501652
Molecular FormulaC8H8N2OS2
Molecular Weight212.30 g/mol
Exact Mass212.01
IUPAC Name2-ethenyl-2-prop-2-enylsulfanyloxysulfanylpropanedinitrile
SMILESC=CCSOSC(C#N)(C#N)C=C
InChIInChI=1S/C8H8N2OS2/c1-3-5-12-11-13-8(4-2,6-9)7-10/h3-4H,1-2,5H2
InChIKeyIXFOHPLDZUWBGU-UHFFFAOYSA-N
XLogP2.46
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-2-prop-2-enylsulfanyloxysulfanylpropanedinitrile?
The IUPAC name of 2-ethenyl-2-prop-2-enylsulfanyloxysulfanylpropanedinitrile (CID 88501652) is 2-ethenyl-2-prop-2-enylsulfanyloxysulfanylpropanedinitrile.
What is the SMILES notation for 2-ethenyl-2-prop-2-enylsulfanyloxysulfanylpropanedinitrile?
The canonical SMILES for 2-ethenyl-2-prop-2-enylsulfanyloxysulfanylpropanedinitrile is C=CCSOSC(C#N)(C#N)C=C.
What is the InChIKey of 2-ethenyl-2-prop-2-enylsulfanyloxysulfanylpropanedinitrile?
The InChIKey is IXFOHPLDZUWBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS2/c1-3-5-12-11-13-8(4-2,6-9)7-10/h3-4H,1-2,5H2.
What are the key properties of 2-ethenyl-2-prop-2-enylsulfanyloxysulfanylpropanedinitrile?
2-ethenyl-2-prop-2-enylsulfanyloxysulfanylpropanedinitrile has a molecular weight of 212.30 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-2-prop-2-enylsulfanyloxysulfanylpropanedinitrile is sourced from PubChem (CID 88501652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).