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

C9H16N2O2S — CID 60720124

IUPAC4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile
SMILESCC1(NCCCC#N)CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O2S/c1-9(11-6-3-2-5-10)4-7-14(12,13)8-9/h11H,2-4,6-8H2,1H3
InChIKeyOBNUVDSLHUTABM-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.46
Rot. Bonds4

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

4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile (PubChem CID 60720124) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile.

Molecular Properties

Compound Name4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile
PubChem CID60720124
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile
SMILESCC1(NCCCC#N)CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O2S/c1-9(11-6-3-2-5-10)4-7-14(12,13)8-9/h11H,2-4,6-8H2,1H3
InChIKeyOBNUVDSLHUTABM-UHFFFAOYSA-N
XLogP0.46
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.46
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-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile?
The IUPAC name of 4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile (CID 60720124) is 4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile.
What is the SMILES notation for 4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile?
The canonical SMILES for 4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile is CC1(NCCCC#N)CCS(=O)(=O)C1.
What is the InChIKey of 4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile?
The InChIKey is OBNUVDSLHUTABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-9(11-6-3-2-5-10)4-7-14(12,13)8-9/h11H,2-4,6-8H2,1H3.
What are the key properties of 4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile?
4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile has a molecular weight of 216.31 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile is sourced from PubChem (CID 60720124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).