3-methyl-4-propylsulfanylfuran-2,5-dione

C8H10O3S — CID 53495818

IUPAC3-methyl-4-propylsulfanylfuran-2,5-dione
SMILESCCCSC1=C(C)C(=O)OC1=O
InChIInChI=1S/C8H10O3S/c1-3-4-12-6-5(2)7(9)11-8(6)10/h3-4H2,1-2H3
InChIKeyVAIAAHJTWGWXTJ-UHFFFAOYSA-N
MW186.23 g/mol
LogP1.49
Rot. Bonds3

About 3-methyl-4-propylsulfanylfuran-2,5-dione

3-methyl-4-propylsulfanylfuran-2,5-dione (PubChem CID 53495818) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is 3-methyl-4-propylsulfanylfuran-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-propylsulfanylfuran-2,5-dione
PubChem CID53495818
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Name3-methyl-4-propylsulfanylfuran-2,5-dione
SMILESCCCSC1=C(C)C(=O)OC1=O
InChIInChI=1S/C8H10O3S/c1-3-4-12-6-5(2)7(9)11-8(6)10/h3-4H2,1-2H3
InChIKeyVAIAAHJTWGWXTJ-UHFFFAOYSA-N
XLogP1.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-propylsulfanylfuran-2,5-dione?
The IUPAC name of 3-methyl-4-propylsulfanylfuran-2,5-dione (CID 53495818) is 3-methyl-4-propylsulfanylfuran-2,5-dione.
What is the SMILES notation for 3-methyl-4-propylsulfanylfuran-2,5-dione?
The canonical SMILES for 3-methyl-4-propylsulfanylfuran-2,5-dione is CCCSC1=C(C)C(=O)OC1=O.
What is the InChIKey of 3-methyl-4-propylsulfanylfuran-2,5-dione?
The InChIKey is VAIAAHJTWGWXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S/c1-3-4-12-6-5(2)7(9)11-8(6)10/h3-4H2,1-2H3.
What are the key properties of 3-methyl-4-propylsulfanylfuran-2,5-dione?
3-methyl-4-propylsulfanylfuran-2,5-dione has a molecular weight of 186.23 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-propylsulfanylfuran-2,5-dione is sourced from PubChem (CID 53495818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).