2-(1,1-dioxothian-4-ylidene)propanedinitrile

C8H8N2O2S — CID 568973

IUPAC2-(1,1-dioxothian-4-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1CCS(=O)(=O)CC1
InChIInChI=1S/C8H8N2O2S/c9-5-8(6-10)7-1-3-13(11,12)4-2-7/h1-4H2
InChIKeyQASSOWCJIFZUFC-UHFFFAOYSA-N
MW196.23 g/mol
LogP0.54
Rot. Bonds

About 2-(1,1-dioxothian-4-ylidene)propanedinitrile

2-(1,1-dioxothian-4-ylidene)propanedinitrile (PubChem CID 568973) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-ylidene)propanedinitrile
PubChem CID568973
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC Name2-(1,1-dioxothian-4-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1CCS(=O)(=O)CC1
InChIInChI=1S/C8H8N2O2S/c9-5-8(6-10)7-1-3-13(11,12)4-2-7/h1-4H2
InChIKeyQASSOWCJIFZUFC-UHFFFAOYSA-N
XLogP0.54
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-dioxidodihydro-2H-thiopyran-4(3H)-ylidene)acetonitrile
CID 61701161
2-(1,1-Dioxothian-3-ylidene)acetonitrile
CID 77013068
2-(1,1-Dioxothian-3-ylidene)propanedinitrile
CID 127240123
2-(2-Methylsulfonylcyclopentylidene)propanedinitrile
CID 130557351
2-(1,1-Dioxothiolan-3-ylidene)propanedinitrile
CID 130557459

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-ylidene)propanedinitrile?
The IUPAC name of 2-(1,1-dioxothian-4-ylidene)propanedinitrile (CID 568973) is 2-(1,1-dioxothian-4-ylidene)propanedinitrile.
What is the SMILES notation for 2-(1,1-dioxothian-4-ylidene)propanedinitrile?
The canonical SMILES for 2-(1,1-dioxothian-4-ylidene)propanedinitrile is N#CC(C#N)=C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-ylidene)propanedinitrile?
The InChIKey is QASSOWCJIFZUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c9-5-8(6-10)7-1-3-13(11,12)4-2-7/h1-4H2.
What are the key properties of 2-(1,1-dioxothian-4-ylidene)propanedinitrile?
2-(1,1-dioxothian-4-ylidene)propanedinitrile has a molecular weight of 196.23 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-ylidene)propanedinitrile is sourced from PubChem (CID 568973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).