5-methyl-2-oxothiane-3-carbonitrile

C7H9NOS — CID 142382839

IUPAC5-methyl-2-oxothiane-3-carbonitrile
SMILESCC1CSC(=O)C(C#N)C1
InChIInChI=1S/C7H9NOS/c1-5-2-6(3-8)7(9)10-4-5/h5-6H,2,4H2,1H3
InChIKeySCXLHXVTRDKDJZ-UHFFFAOYSA-N
MW155.22 g/mol
LogP1.43
Rot. Bonds

About 5-methyl-2-oxothiane-3-carbonitrile

5-methyl-2-oxothiane-3-carbonitrile (PubChem CID 142382839) has the molecular formula C7H9NOS and a molecular weight of 155.22 g/mol. Its IUPAC name is 5-methyl-2-oxothiane-3-carbonitrile.

Molecular Properties

Compound Name5-methyl-2-oxothiane-3-carbonitrile
PubChem CID142382839
Molecular FormulaC7H9NOS
Molecular Weight155.22 g/mol
Exact Mass155.04
IUPAC Name5-methyl-2-oxothiane-3-carbonitrile
SMILESCC1CSC(=O)C(C#N)C1
InChIInChI=1S/C7H9NOS/c1-5-2-6(3-8)7(9)10-4-5/h5-6H,2,4H2,1H3
InChIKeySCXLHXVTRDKDJZ-UHFFFAOYSA-N
XLogP1.43
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 51.43
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 5-methyl-2-oxothiane-3-carbonitrile?
The IUPAC name of 5-methyl-2-oxothiane-3-carbonitrile (CID 142382839) is 5-methyl-2-oxothiane-3-carbonitrile.
What is the SMILES notation for 5-methyl-2-oxothiane-3-carbonitrile?
The canonical SMILES for 5-methyl-2-oxothiane-3-carbonitrile is CC1CSC(=O)C(C#N)C1.
What is the InChIKey of 5-methyl-2-oxothiane-3-carbonitrile?
The InChIKey is SCXLHXVTRDKDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS/c1-5-2-6(3-8)7(9)10-4-5/h5-6H,2,4H2,1H3.
What are the key properties of 5-methyl-2-oxothiane-3-carbonitrile?
5-methyl-2-oxothiane-3-carbonitrile has a molecular weight of 155.22 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-oxothiane-3-carbonitrile is sourced from PubChem (CID 142382839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).