4,5-bis(ethylsulfanyl)cyclopent-4-ene-1,3-dione

C9H12O2S2 — CID 71445134

IUPAC4,5-bis(ethylsulfanyl)cyclopent-4-ene-1,3-dione
SMILESCCSC1=C(SCC)C(=O)CC1=O
InChIInChI=1S/C9H12O2S2/c1-3-12-8-6(10)5-7(11)9(8)13-4-2/h3-5H2,1-2H3
InChIKeySVQAEGGZUXMFLO-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.25
Rot. Bonds4

About 4,5-bis(ethylsulfanyl)cyclopent-4-ene-1,3-dione

4,5-bis(ethylsulfanyl)cyclopent-4-ene-1,3-dione (PubChem CID 71445134) has the molecular formula C9H12O2S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 4,5-bis(ethylsulfanyl)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4,5-bis(ethylsulfanyl)cyclopent-4-ene-1,3-dione
PubChem CID71445134
Molecular FormulaC9H12O2S2
Molecular Weight216.33 g/mol
Exact Mass216.03
IUPAC Name4,5-bis(ethylsulfanyl)cyclopent-4-ene-1,3-dione
SMILESCCSC1=C(SCC)C(=O)CC1=O
InChIInChI=1S/C9H12O2S2/c1-3-12-8-6(10)5-7(11)9(8)13-4-2/h3-5H2,1-2H3
InChIKeySVQAEGGZUXMFLO-UHFFFAOYSA-N
XLogP2.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.25
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 4,5-bis(ethylsulfanyl)cyclopent-4-ene-1,3-dione?
The IUPAC name of 4,5-bis(ethylsulfanyl)cyclopent-4-ene-1,3-dione (CID 71445134) is 4,5-bis(ethylsulfanyl)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4,5-bis(ethylsulfanyl)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4,5-bis(ethylsulfanyl)cyclopent-4-ene-1,3-dione is CCSC1=C(SCC)C(=O)CC1=O.
What is the InChIKey of 4,5-bis(ethylsulfanyl)cyclopent-4-ene-1,3-dione?
The InChIKey is SVQAEGGZUXMFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S2/c1-3-12-8-6(10)5-7(11)9(8)13-4-2/h3-5H2,1-2H3.
What are the key properties of 4,5-bis(ethylsulfanyl)cyclopent-4-ene-1,3-dione?
4,5-bis(ethylsulfanyl)cyclopent-4-ene-1,3-dione has a molecular weight of 216.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(ethylsulfanyl)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 71445134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).