4-oxothiane-3-carbonitrile

C6H7NOS — CID 82418070

IUPAC4-oxothiane-3-carbonitrile
SMILESN#CC1CSCCC1=O
InChIInChI=1S/C6H7NOS/c7-3-5-4-9-2-1-6(5)8/h5H,1-2,4H2
InChIKeyJAJRZRAHPDQCQZ-UHFFFAOYSA-N
MW141.19 g/mol
LogP0.83
Rot. Bonds

About 4-oxothiane-3-carbonitrile

4-oxothiane-3-carbonitrile (PubChem CID 82418070) has the molecular formula C6H7NOS and a molecular weight of 141.19 g/mol. Its IUPAC name is 4-oxothiane-3-carbonitrile.

Molecular Properties

Compound Name4-oxothiane-3-carbonitrile
PubChem CID82418070
Molecular FormulaC6H7NOS
Molecular Weight141.19 g/mol
Exact Mass141.02
IUPAC Name4-oxothiane-3-carbonitrile
SMILESN#CC1CSCCC1=O
InChIInChI=1S/C6H7NOS/c7-3-5-4-9-2-1-6(5)8/h5H,1-2,4H2
InChIKeyJAJRZRAHPDQCQZ-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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Related Compounds

4-Oxothiolane-3-carbonitrile
CID 326676
Tetrahydro-5-methyl-4-oxo-3-thiophenecarbonitrile
CID 129708030
(3S)-4-oxothiolane-3-carbonitrile
CID 915539
3-oxo-3-(tetrahydro-2H-thiopyran-4-yl)propanenitrile
CID 66584535
2-Oxothiane-3-carbonitrile
CID 119098580
5-Methyl-2-oxothiane-3-carbonitrile
CID 142382839
(3R)-4-oxothiolane-3-carbonitrile
CID 915540
3-Oxothiane-4-carbonitrile
CID 82418069
4-Oxothiane-2-carbonitrile
CID 178201195

Frequently Asked Questions

What is the IUPAC name of 4-oxothiane-3-carbonitrile?
The IUPAC name of 4-oxothiane-3-carbonitrile (CID 82418070) is 4-oxothiane-3-carbonitrile.
What is the SMILES notation for 4-oxothiane-3-carbonitrile?
The canonical SMILES for 4-oxothiane-3-carbonitrile is N#CC1CSCCC1=O.
What is the InChIKey of 4-oxothiane-3-carbonitrile?
The InChIKey is JAJRZRAHPDQCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NOS/c7-3-5-4-9-2-1-6(5)8/h5H,1-2,4H2.
What are the key properties of 4-oxothiane-3-carbonitrile?
4-oxothiane-3-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 4-oxothiane-3-carbonitrile is sourced from PubChem (CID 82418070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).