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

C9H16N2O2S — CID 43410648

IUPAC4-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile
SMILESCN(CCCC#N)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O2S/c1-11(6-3-2-5-10)9-4-7-14(12,13)8-9/h9H,2-4,6-8H2,1H3
InChIKeyZLVMHXGCTBDLCU-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.41
Rot. Bonds4

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

4-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile (PubChem CID 43410648) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile
PubChem CID43410648
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile
SMILESCN(CCCC#N)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O2S/c1-11(6-3-2-5-10)9-4-7-14(12,13)8-9/h9H,2-4,6-8H2,1H3
InChIKeyZLVMHXGCTBDLCU-UHFFFAOYSA-N
XLogP0.41
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile (CID 43410648) is 4-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile is CN(CCCC#N)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile?
The InChIKey is ZLVMHXGCTBDLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-11(6-3-2-5-10)9-4-7-14(12,13)8-9/h9H,2-4,6-8H2,1H3.
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile?
4-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile has a molecular weight of 216.31 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile is sourced from PubChem (CID 43410648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).