4-oxothiane-2-carbonitrile

C6H7NOS — CID 178201195

IUPAC4-oxothiane-2-carbonitrile
SMILESN#CC1CC(=O)CCS1
InChIInChI=1S/C6H7NOS/c7-4-6-3-5(8)1-2-9-6/h6H,1-3H2
InChIKeyMSUAQIHDDMZPLF-UHFFFAOYSA-N
MW141.19 g/mol
LogP0.97
Rot. Bonds

About 4-oxothiane-2-carbonitrile

4-oxothiane-2-carbonitrile (PubChem CID 178201195) has the molecular formula C6H7NOS and a molecular weight of 141.19 g/mol. Its IUPAC name is 4-oxothiane-2-carbonitrile.

Molecular Properties

Compound Name4-oxothiane-2-carbonitrile
PubChem CID178201195
Molecular FormulaC6H7NOS
Molecular Weight141.19 g/mol
Exact Mass141.02
IUPAC Name4-oxothiane-2-carbonitrile
SMILESN#CC1CC(=O)CCS1
InChIInChI=1S/C6H7NOS/c7-4-6-3-5(8)1-2-9-6/h6H,1-3H2
InChIKeyMSUAQIHDDMZPLF-UHFFFAOYSA-N
XLogP0.97
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 ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxothiane-2-carbonitrile?
The IUPAC name of 4-oxothiane-2-carbonitrile (CID 178201195) is 4-oxothiane-2-carbonitrile.
What is the SMILES notation for 4-oxothiane-2-carbonitrile?
The canonical SMILES for 4-oxothiane-2-carbonitrile is N#CC1CC(=O)CCS1.
What is the InChIKey of 4-oxothiane-2-carbonitrile?
The InChIKey is MSUAQIHDDMZPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NOS/c7-4-6-3-5(8)1-2-9-6/h6H,1-3H2.
What are the key properties of 4-oxothiane-2-carbonitrile?
4-oxothiane-2-carbonitrile has a molecular weight of 141.19 g/mol, XLogP of 0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxothiane-2-carbonitrile is sourced from PubChem (CID 178201195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).