4-butyl-5-methoxy-2-(3-sulfanylpropylsulfanyl)cyclopent-4-ene-1,3-dione

C13H20O3S2 — CID 10334325

IUPAC4-butyl-5-methoxy-2-(3-sulfanylpropylsulfanyl)cyclopent-4-ene-1,3-dione
SMILESCCCCC1=C(OC)C(=O)C(SCCCS)C1=O
InChIInChI=1S/C13H20O3S2/c1-3-4-6-9-10(14)13(18-8-5-7-17)11(15)12(9)16-2/h13,17H,3-8H2,1-2H3
InChIKeyKDSUEHQMVOTHJF-UHFFFAOYSA-N
MW288.43 g/mol
LogP2.65
Rot. Bonds8

About 4-butyl-5-methoxy-2-(3-sulfanylpropylsulfanyl)cyclopent-4-ene-1,3-dione

4-butyl-5-methoxy-2-(3-sulfanylpropylsulfanyl)cyclopent-4-ene-1,3-dione (PubChem CID 10334325) has the molecular formula C13H20O3S2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 4-butyl-5-methoxy-2-(3-sulfanylpropylsulfanyl)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-butyl-5-methoxy-2-(3-sulfanylpropylsulfanyl)cyclopent-4-ene-1,3-dione
PubChem CID10334325
Molecular FormulaC13H20O3S2
Molecular Weight288.43 g/mol
Exact Mass288.09
IUPAC Name4-butyl-5-methoxy-2-(3-sulfanylpropylsulfanyl)cyclopent-4-ene-1,3-dione
SMILESCCCCC1=C(OC)C(=O)C(SCCCS)C1=O
InChIInChI=1S/C13H20O3S2/c1-3-4-6-9-10(14)13(18-8-5-7-17)11(15)12(9)16-2/h13,17H,3-8H2,1-2H3
InChIKeyKDSUEHQMVOTHJF-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-methoxy-2-(3-sulfanylpropylsulfanyl)cyclopent-4-ene-1,3-dione?
The IUPAC name of 4-butyl-5-methoxy-2-(3-sulfanylpropylsulfanyl)cyclopent-4-ene-1,3-dione (CID 10334325) is 4-butyl-5-methoxy-2-(3-sulfanylpropylsulfanyl)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-butyl-5-methoxy-2-(3-sulfanylpropylsulfanyl)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-butyl-5-methoxy-2-(3-sulfanylpropylsulfanyl)cyclopent-4-ene-1,3-dione is CCCCC1=C(OC)C(=O)C(SCCCS)C1=O.
What is the InChIKey of 4-butyl-5-methoxy-2-(3-sulfanylpropylsulfanyl)cyclopent-4-ene-1,3-dione?
The InChIKey is KDSUEHQMVOTHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S2/c1-3-4-6-9-10(14)13(18-8-5-7-17)11(15)12(9)16-2/h13,17H,3-8H2,1-2H3.
What are the key properties of 4-butyl-5-methoxy-2-(3-sulfanylpropylsulfanyl)cyclopent-4-ene-1,3-dione?
4-butyl-5-methoxy-2-(3-sulfanylpropylsulfanyl)cyclopent-4-ene-1,3-dione has a molecular weight of 288.43 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-methoxy-2-(3-sulfanylpropylsulfanyl)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 10334325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).