3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-methylsulfanylpropyl)-2H-furan-5-one

C12H18O4S2 — CID 69135264

IUPAC3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-methylsulfanylpropyl)-2H-furan-5-one
SMILESCSCCC(=O)C1=C(O)C(CC(C)SC)OC1=O
InChIInChI=1S/C12H18O4S2/c1-7(18-3)6-9-11(14)10(12(15)16-9)8(13)4-5-17-2/h7,9,14H,4-6H2,1-3H3
InChIKeyCVFZTMRGURFKEX-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.19
Rot. Bonds7

About 3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-methylsulfanylpropyl)-2H-furan-5-one

3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-methylsulfanylpropyl)-2H-furan-5-one (PubChem CID 69135264) has the molecular formula C12H18O4S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-methylsulfanylpropyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-methylsulfanylpropyl)-2H-furan-5-one
PubChem CID69135264
Molecular FormulaC12H18O4S2
Molecular Weight290.41 g/mol
Exact Mass290.06
IUPAC Name3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-methylsulfanylpropyl)-2H-furan-5-one
SMILESCSCCC(=O)C1=C(O)C(CC(C)SC)OC1=O
InChIInChI=1S/C12H18O4S2/c1-7(18-3)6-9-11(14)10(12(15)16-9)8(13)4-5-17-2/h7,9,14H,4-6H2,1-3H3
InChIKeyCVFZTMRGURFKEX-UHFFFAOYSA-N
XLogP2.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-methylsulfanylpropyl)-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-methylsulfanylpropyl)-2H-furan-5-one?
The IUPAC name of 3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-methylsulfanylpropyl)-2H-furan-5-one (CID 69135264) is 3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-methylsulfanylpropyl)-2H-furan-5-one.
What is the SMILES notation for 3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-methylsulfanylpropyl)-2H-furan-5-one?
The canonical SMILES for 3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-methylsulfanylpropyl)-2H-furan-5-one is CSCCC(=O)C1=C(O)C(CC(C)SC)OC1=O.
What is the InChIKey of 3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-methylsulfanylpropyl)-2H-furan-5-one?
The InChIKey is CVFZTMRGURFKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S2/c1-7(18-3)6-9-11(14)10(12(15)16-9)8(13)4-5-17-2/h7,9,14H,4-6H2,1-3H3.
What are the key properties of 3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-methylsulfanylpropyl)-2H-furan-5-one?
3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-methylsulfanylpropyl)-2H-furan-5-one has a molecular weight of 290.41 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-methylsulfanylpropyl)-2H-furan-5-one is sourced from PubChem (CID 69135264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).