3-methoxy-2-(2-methyl-3-sulfanylpropyl)-2H-furan-5-one

C9H14O3S — CID 86598374

IUPAC3-methoxy-2-(2-methyl-3-sulfanylpropyl)-2H-furan-5-one
SMILESCOC1=CC(=O)OC1CC(C)CS
InChIInChI=1S/C9H14O3S/c1-6(5-13)3-8-7(11-2)4-9(10)12-8/h4,6,8,13H,3,5H2,1-2H3
InChIKeyKBYWJYDOPAYYIY-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.40
Rot. Bonds4

About 3-methoxy-2-(2-methyl-3-sulfanylpropyl)-2H-furan-5-one

3-methoxy-2-(2-methyl-3-sulfanylpropyl)-2H-furan-5-one (PubChem CID 86598374) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is 3-methoxy-2-(2-methyl-3-sulfanylpropyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-methoxy-2-(2-methyl-3-sulfanylpropyl)-2H-furan-5-one
PubChem CID86598374
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Name3-methoxy-2-(2-methyl-3-sulfanylpropyl)-2H-furan-5-one
SMILESCOC1=CC(=O)OC1CC(C)CS
InChIInChI=1S/C9H14O3S/c1-6(5-13)3-8-7(11-2)4-9(10)12-8/h4,6,8,13H,3,5H2,1-2H3
InChIKeyKBYWJYDOPAYYIY-UHFFFAOYSA-N
XLogP1.40
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(2-methyl-3-sulfanylpropyl)-2H-furan-5-one?
The IUPAC name of 3-methoxy-2-(2-methyl-3-sulfanylpropyl)-2H-furan-5-one (CID 86598374) is 3-methoxy-2-(2-methyl-3-sulfanylpropyl)-2H-furan-5-one.
What is the SMILES notation for 3-methoxy-2-(2-methyl-3-sulfanylpropyl)-2H-furan-5-one?
The canonical SMILES for 3-methoxy-2-(2-methyl-3-sulfanylpropyl)-2H-furan-5-one is COC1=CC(=O)OC1CC(C)CS.
What is the InChIKey of 3-methoxy-2-(2-methyl-3-sulfanylpropyl)-2H-furan-5-one?
The InChIKey is KBYWJYDOPAYYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-6(5-13)3-8-7(11-2)4-9(10)12-8/h4,6,8,13H,3,5H2,1-2H3.
What are the key properties of 3-methoxy-2-(2-methyl-3-sulfanylpropyl)-2H-furan-5-one?
3-methoxy-2-(2-methyl-3-sulfanylpropyl)-2H-furan-5-one has a molecular weight of 202.27 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(2-methyl-3-sulfanylpropyl)-2H-furan-5-one is sourced from PubChem (CID 86598374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).