2-oxothiolane-3-carbonitrile

C5H5NOS — CID 14866967

IUPAC2-oxothiolane-3-carbonitrile
SMILESN#CC1CCSC1=O
InChIInChI=1S/C5H5NOS/c6-3-4-1-2-8-5(4)7/h4H,1-2H2
InChIKeyOZPWGHDGYYXVNI-UHFFFAOYSA-N
MW127.17 g/mol
LogP0.79
Rot. Bonds

About 2-oxothiolane-3-carbonitrile

2-oxothiolane-3-carbonitrile (PubChem CID 14866967) has the molecular formula C5H5NOS and a molecular weight of 127.17 g/mol. Its IUPAC name is 2-oxothiolane-3-carbonitrile.

Molecular Properties

Compound Name2-oxothiolane-3-carbonitrile
PubChem CID14866967
Molecular FormulaC5H5NOS
Molecular Weight127.17 g/mol
Exact Mass127.01
IUPAC Name2-oxothiolane-3-carbonitrile
SMILESN#CC1CCSC1=O
InChIInChI=1S/C5H5NOS/c6-3-4-1-2-8-5(4)7/h4H,1-2H2
InChIKeyOZPWGHDGYYXVNI-UHFFFAOYSA-N
XLogP0.79
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.17
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxothiolane-3-carbonitrile?
The IUPAC name of 2-oxothiolane-3-carbonitrile (CID 14866967) is 2-oxothiolane-3-carbonitrile.
What is the SMILES notation for 2-oxothiolane-3-carbonitrile?
The canonical SMILES for 2-oxothiolane-3-carbonitrile is N#CC1CCSC1=O.
What is the InChIKey of 2-oxothiolane-3-carbonitrile?
The InChIKey is OZPWGHDGYYXVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NOS/c6-3-4-1-2-8-5(4)7/h4H,1-2H2.
What are the key properties of 2-oxothiolane-3-carbonitrile?
2-oxothiolane-3-carbonitrile has a molecular weight of 127.17 g/mol, XLogP of 0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxothiolane-3-carbonitrile is sourced from PubChem (CID 14866967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).