4-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethylbutanenitrile

C11H20N2O2S — CID 65249068

IUPAC4-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCNCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O2S/c1-11(2,9-12)4-5-13-7-10-3-6-16(14,15)8-10/h10,13H,3-8H2,1-2H3
InChIKeyVATLSVRLDKYMNZ-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.95
Rot. Bonds5

About 4-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethylbutanenitrile

4-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethylbutanenitrile (PubChem CID 65249068) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethylbutanenitrile
PubChem CID65249068
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name4-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCNCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O2S/c1-11(2,9-12)4-5-13-7-10-3-6-16(14,15)8-10/h10,13H,3-8H2,1-2H3
InChIKeyVATLSVRLDKYMNZ-UHFFFAOYSA-N
XLogP0.95
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethylbutanenitrile (CID 65249068) is 4-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethylbutanenitrile is CC(C)(C#N)CCNCC1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethylbutanenitrile?
The InChIKey is VATLSVRLDKYMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-11(2,9-12)4-5-13-7-10-3-6-16(14,15)8-10/h10,13H,3-8H2,1-2H3.
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethylbutanenitrile?
4-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethylbutanenitrile has a molecular weight of 244.36 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65249068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).