2,4-dioxothiolane-3-carbonitrile

C5H3NO2S — CID 86077300

IUPAC2,4-dioxothiolane-3-carbonitrile
SMILESN#CC1C(=O)CSC1=O
InChIInChI=1S/C5H3NO2S/c6-1-3-4(7)2-9-5(3)8/h3H,2H2
InChIKeyCZUKFQDMGADYOO-UHFFFAOYSA-N
MW141.15 g/mol
LogP-0.03
Rot. Bonds

About 2,4-dioxothiolane-3-carbonitrile

2,4-dioxothiolane-3-carbonitrile (PubChem CID 86077300) has the molecular formula C5H3NO2S and a molecular weight of 141.15 g/mol. Its IUPAC name is 2,4-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name2,4-dioxothiolane-3-carbonitrile
PubChem CID86077300
Molecular FormulaC5H3NO2S
Molecular Weight141.15 g/mol
Exact Mass140.99
IUPAC Name2,4-dioxothiolane-3-carbonitrile
SMILESN#CC1C(=O)CSC1=O
InChIInChI=1S/C5H3NO2S/c6-1-3-4(7)2-9-5(3)8/h3H,2H2
InChIKeyCZUKFQDMGADYOO-UHFFFAOYSA-N
XLogP-0.03
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.15
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-Oxothiolane-3-carbonitrile
CID 326676
Tetrahydro-2-methyl-4-oxo-3-thiophenecarbonitrile
CID 12658707
(3S)-4-oxothiolane-3-carbonitrile
CID 915539
2-Oxothiolane-3-carbonitrile
CID 14866967
5-Oxothiolane-3-carbonitrile
CID 67215187
Ethane;4-oxothiolane-3-carbonitrile
CID 142056592
(3R)-4-oxothiolane-3-carbonitrile
CID 915540
(3S)-2-oxothiolane-3-carbonitrile
CID 97134357
(3R)-2-oxothiolane-3-carbonitrile
CID 97134358

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxothiolane-3-carbonitrile?
The IUPAC name of 2,4-dioxothiolane-3-carbonitrile (CID 86077300) is 2,4-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 2,4-dioxothiolane-3-carbonitrile?
The canonical SMILES for 2,4-dioxothiolane-3-carbonitrile is N#CC1C(=O)CSC1=O.
What is the InChIKey of 2,4-dioxothiolane-3-carbonitrile?
The InChIKey is CZUKFQDMGADYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3NO2S/c6-1-3-4(7)2-9-5(3)8/h3H,2H2.
What are the key properties of 2,4-dioxothiolane-3-carbonitrile?
2,4-dioxothiolane-3-carbonitrile has a molecular weight of 141.15 g/mol, XLogP of -0.03, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 86077300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).