3-oxothiane-4-carbonitrile

C6H7NOS — CID 82418069

IUPAC3-oxothiane-4-carbonitrile
SMILESN#CC1CCSCC1=O
InChIInChI=1S/C6H7NOS/c7-3-5-1-2-9-4-6(5)8/h5H,1-2,4H2
InChIKeyOVEMBXHBUTUOAE-UHFFFAOYSA-N
MW141.19 g/mol
LogP0.83
Rot. Bonds

About 3-oxothiane-4-carbonitrile

3-oxothiane-4-carbonitrile (PubChem CID 82418069) has the molecular formula C6H7NOS and a molecular weight of 141.19 g/mol. Its IUPAC name is 3-oxothiane-4-carbonitrile.

Molecular Properties

Compound Name3-oxothiane-4-carbonitrile
PubChem CID82418069
Molecular FormulaC6H7NOS
Molecular Weight141.19 g/mol
Exact Mass141.02
IUPAC Name3-oxothiane-4-carbonitrile
SMILESN#CC1CCSCC1=O
InChIInChI=1S/C6H7NOS/c7-3-5-1-2-9-4-6(5)8/h5H,1-2,4H2
InChIKeyOVEMBXHBUTUOAE-UHFFFAOYSA-N
XLogP0.83
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxothiane-4-carbonitrile?
The IUPAC name of 3-oxothiane-4-carbonitrile (CID 82418069) is 3-oxothiane-4-carbonitrile.
What is the SMILES notation for 3-oxothiane-4-carbonitrile?
The canonical SMILES for 3-oxothiane-4-carbonitrile is N#CC1CCSCC1=O.
What is the InChIKey of 3-oxothiane-4-carbonitrile?
The InChIKey is OVEMBXHBUTUOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NOS/c7-3-5-1-2-9-4-6(5)8/h5H,1-2,4H2.
What are the key properties of 3-oxothiane-4-carbonitrile?
3-oxothiane-4-carbonitrile has a molecular weight of 141.19 g/mol, XLogP of 0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxothiane-4-carbonitrile is sourced from PubChem (CID 82418069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).