3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carbonitrile

C9H13NO2S — CID 130514381

IUPAC3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carbonitrile
SMILESC/C=C/CC1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C9H13NO2S/c1-2-3-4-9(7-10)5-6-13(11,12)8-9/h2-3H,4-6,8H2,1H3/b3-2+
InChIKeyXKYRUGIWNKLPEM-NSCUHMNNSA-N
MW199.27 g/mol
LogP1.28
Rot. Bonds2

About 3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carbonitrile

3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carbonitrile (PubChem CID 130514381) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carbonitrile
PubChem CID130514381
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carbonitrile
SMILESC/C=C/CC1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C9H13NO2S/c1-2-3-4-9(7-10)5-6-13(11,12)8-9/h2-3H,4-6,8H2,1H3/b3-2+
InChIKeyXKYRUGIWNKLPEM-NSCUHMNNSA-N
XLogP1.28
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carbonitrile (CID 130514381) is 3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carbonitrile is C/C=C/CC1(C#N)CCS(=O)(=O)C1.
What is the InChIKey of 3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is XKYRUGIWNKLPEM-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-2-3-4-9(7-10)5-6-13(11,12)8-9/h2-3H,4-6,8H2,1H3/b3-2+.
What are the key properties of 3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carbonitrile?
3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 199.27 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 130514381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).