2-oxothiane-3-carbonitrile

C6H7NOS — CID 119098580

IUPAC2-oxothiane-3-carbonitrile
SMILESN#CC1CCCSC1=O
InChIInChI=1S/C6H7NOS/c7-4-5-2-1-3-9-6(5)8/h5H,1-3H2
InChIKeyLADXDSWPCXQSJX-UHFFFAOYSA-N
MW141.19 g/mol
LogP1.18
Rot. Bonds

About 2-oxothiane-3-carbonitrile

2-oxothiane-3-carbonitrile (PubChem CID 119098580) has the molecular formula C6H7NOS and a molecular weight of 141.19 g/mol. Its IUPAC name is 2-oxothiane-3-carbonitrile.

Molecular Properties

Compound Name2-oxothiane-3-carbonitrile
PubChem CID119098580
Molecular FormulaC6H7NOS
Molecular Weight141.19 g/mol
Exact Mass141.02
IUPAC Name2-oxothiane-3-carbonitrile
SMILESN#CC1CCCSC1=O
InChIInChI=1S/C6H7NOS/c7-4-5-2-1-3-9-6(5)8/h5H,1-3H2
InChIKeyLADXDSWPCXQSJX-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
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-oxothiane-3-carbonitrile?
The IUPAC name of 2-oxothiane-3-carbonitrile (CID 119098580) is 2-oxothiane-3-carbonitrile.
What is the SMILES notation for 2-oxothiane-3-carbonitrile?
The canonical SMILES for 2-oxothiane-3-carbonitrile is N#CC1CCCSC1=O.
What is the InChIKey of 2-oxothiane-3-carbonitrile?
The InChIKey is LADXDSWPCXQSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NOS/c7-4-5-2-1-3-9-6(5)8/h5H,1-3H2.
What are the key properties of 2-oxothiane-3-carbonitrile?
2-oxothiane-3-carbonitrile has a molecular weight of 141.19 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxothiane-3-carbonitrile is sourced from PubChem (CID 119098580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).