5,5-dimethyl-3-oxo-2-(thiolan-1-ylidene)heptanedinitrile

C13H18N2OS — CID 142558799

IUPAC5,5-dimethyl-3-oxo-2-(thiolan-1-ylidene)heptanedinitrile
SMILESCC(C)(CC#N)CC(=O)C(C#N)=S1CCCC1
InChIInChI=1S/C13H18N2OS/c1-13(2,5-6-14)9-11(16)12(10-15)17-7-3-4-8-17/h3-5,7-9H2,1-2H3
InChIKeyIUNOZRLMGWMLDF-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.64
Rot. Bonds4

About 5,5-dimethyl-3-oxo-2-(thiolan-1-ylidene)heptanedinitrile

5,5-dimethyl-3-oxo-2-(thiolan-1-ylidene)heptanedinitrile (PubChem CID 142558799) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 5,5-dimethyl-3-oxo-2-(thiolan-1-ylidene)heptanedinitrile.

Molecular Properties

Compound Name5,5-dimethyl-3-oxo-2-(thiolan-1-ylidene)heptanedinitrile
PubChem CID142558799
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name5,5-dimethyl-3-oxo-2-(thiolan-1-ylidene)heptanedinitrile
SMILESCC(C)(CC#N)CC(=O)C(C#N)=S1CCCC1
InChIInChI=1S/C13H18N2OS/c1-13(2,5-6-14)9-11(16)12(10-15)17-7-3-4-8-17/h3-5,7-9H2,1-2H3
InChIKeyIUNOZRLMGWMLDF-UHFFFAOYSA-N
XLogP2.64
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-oxo-2-(thiolan-1-ylidene)heptanedinitrile?
The IUPAC name of 5,5-dimethyl-3-oxo-2-(thiolan-1-ylidene)heptanedinitrile (CID 142558799) is 5,5-dimethyl-3-oxo-2-(thiolan-1-ylidene)heptanedinitrile.
What is the SMILES notation for 5,5-dimethyl-3-oxo-2-(thiolan-1-ylidene)heptanedinitrile?
The canonical SMILES for 5,5-dimethyl-3-oxo-2-(thiolan-1-ylidene)heptanedinitrile is CC(C)(CC#N)CC(=O)C(C#N)=S1CCCC1.
What is the InChIKey of 5,5-dimethyl-3-oxo-2-(thiolan-1-ylidene)heptanedinitrile?
The InChIKey is IUNOZRLMGWMLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-13(2,5-6-14)9-11(16)12(10-15)17-7-3-4-8-17/h3-5,7-9H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-oxo-2-(thiolan-1-ylidene)heptanedinitrile?
5,5-dimethyl-3-oxo-2-(thiolan-1-ylidene)heptanedinitrile has a molecular weight of 250.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-oxo-2-(thiolan-1-ylidene)heptanedinitrile is sourced from PubChem (CID 142558799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).