3-ethylsulfanylcyclobut-3-ene-1,2-dione

C6H6O2S — CID 14644655

IUPAC3-ethylsulfanylcyclobut-3-ene-1,2-dione
SMILESCCSc1cc(=O)c1=O
InChIInChI=1S/C6H6O2S/c1-2-9-5-3-4(7)6(5)8/h3H,2H2,1H3
InChIKeyKMFQHXLZKWJRHB-UHFFFAOYSA-N
MW142.18 g/mol
LogP0.39
Rot. Bonds2

About 3-ethylsulfanylcyclobut-3-ene-1,2-dione

3-ethylsulfanylcyclobut-3-ene-1,2-dione (PubChem CID 14644655) has the molecular formula C6H6O2S and a molecular weight of 142.18 g/mol. Its IUPAC name is 3-ethylsulfanylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethylsulfanylcyclobut-3-ene-1,2-dione
PubChem CID14644655
Molecular FormulaC6H6O2S
Molecular Weight142.18 g/mol
Exact Mass142.01
IUPAC Name3-ethylsulfanylcyclobut-3-ene-1,2-dione
SMILESCCSc1cc(=O)c1=O
InChIInChI=1S/C6H6O2S/c1-2-9-5-3-4(7)6(5)8/h3H,2H2,1H3
InChIKeyKMFQHXLZKWJRHB-UHFFFAOYSA-N
XLogP0.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethylsulfanylcyclobut-3-ene-1,2-dione (CID 14644655) is 3-ethylsulfanylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethylsulfanylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethylsulfanylcyclobut-3-ene-1,2-dione is CCSc1cc(=O)c1=O.
What is the InChIKey of 3-ethylsulfanylcyclobut-3-ene-1,2-dione?
The InChIKey is KMFQHXLZKWJRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2S/c1-2-9-5-3-4(7)6(5)8/h3H,2H2,1H3.
What are the key properties of 3-ethylsulfanylcyclobut-3-ene-1,2-dione?
3-ethylsulfanylcyclobut-3-ene-1,2-dione has a molecular weight of 142.18 g/mol, XLogP of 0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 14644655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).