4-methylthietane-2,3-dione

C4H4O2S — CID 18989872

IUPAC4-methylthietane-2,3-dione
SMILESCC1SC(=O)C1=O
InChIInChI=1S/C4H4O2S/c1-2-3(5)4(6)7-2/h2H,1H3
InChIKeyQGVKIQLYFPVWHP-UHFFFAOYSA-N
MW116.14 g/mol
LogP0.22
Rot. Bonds

About 4-methylthietane-2,3-dione

4-methylthietane-2,3-dione (PubChem CID 18989872) has the molecular formula C4H4O2S and a molecular weight of 116.14 g/mol. Its IUPAC name is 4-methylthietane-2,3-dione.

Molecular Properties

Compound Name4-methylthietane-2,3-dione
PubChem CID18989872
Molecular FormulaC4H4O2S
Molecular Weight116.14 g/mol
Exact Mass115.99
IUPAC Name4-methylthietane-2,3-dione
SMILESCC1SC(=O)C1=O
InChIInChI=1S/C4H4O2S/c1-2-3(5)4(6)7-2/h2H,1H3
InChIKeyQGVKIQLYFPVWHP-UHFFFAOYSA-N
XLogP0.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.14
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylthietane-2,3-dione?
The IUPAC name of 4-methylthietane-2,3-dione (CID 18989872) is 4-methylthietane-2,3-dione.
What is the SMILES notation for 4-methylthietane-2,3-dione?
The canonical SMILES for 4-methylthietane-2,3-dione is CC1SC(=O)C1=O.
What is the InChIKey of 4-methylthietane-2,3-dione?
The InChIKey is QGVKIQLYFPVWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O2S/c1-2-3(5)4(6)7-2/h2H,1H3.
What are the key properties of 4-methylthietane-2,3-dione?
4-methylthietane-2,3-dione has a molecular weight of 116.14 g/mol, XLogP of 0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylthietane-2,3-dione is sourced from PubChem (CID 18989872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).