3H-thiophen-2-ylidenemethanone

C5H4OS — CID 87397358

IUPAC3H-thiophen-2-ylidenemethanone
SMILESO=C=C1CC=CS1
InChIInChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1,3H,2H2
InChIKeyVCZRQFIIZZRBCJ-UHFFFAOYSA-N
MW112.15 g/mol
LogP1.35
Rot. Bonds

About 3H-thiophen-2-ylidenemethanone

3H-thiophen-2-ylidenemethanone (PubChem CID 87397358) has the molecular formula C5H4OS and a molecular weight of 112.15 g/mol. Its IUPAC name is 3H-thiophen-2-ylidenemethanone.

Molecular Properties

Compound Name3H-thiophen-2-ylidenemethanone
PubChem CID87397358
Molecular FormulaC5H4OS
Molecular Weight112.15 g/mol
Exact Mass112.00
IUPAC Name3H-thiophen-2-ylidenemethanone
SMILESO=C=C1CC=CS1
InChIInChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1,3H,2H2
InChIKeyVCZRQFIIZZRBCJ-UHFFFAOYSA-N
XLogP1.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.15
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3H-thiophen-2-ylidenemethanone?
The IUPAC name of 3H-thiophen-2-ylidenemethanone (CID 87397358) is 3H-thiophen-2-ylidenemethanone.
What is the SMILES notation for 3H-thiophen-2-ylidenemethanone?
The canonical SMILES for 3H-thiophen-2-ylidenemethanone is O=C=C1CC=CS1.
What is the InChIKey of 3H-thiophen-2-ylidenemethanone?
The InChIKey is VCZRQFIIZZRBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1,3H,2H2.
What are the key properties of 3H-thiophen-2-ylidenemethanone?
3H-thiophen-2-ylidenemethanone has a molecular weight of 112.15 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-thiophen-2-ylidenemethanone is sourced from PubChem (CID 87397358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).