3,4,4-triethoxy-2-methylsulfanylcyclobut-2-en-1-one

C11H18O4S — CID 12500889

IUPAC3,4,4-triethoxy-2-methylsulfanylcyclobut-2-en-1-one
SMILESCCOC1=C(SC)C(=O)C1(OCC)OCC
InChIInChI=1S/C11H18O4S/c1-5-13-10-8(16-4)9(12)11(10,14-6-2)15-7-3/h5-7H2,1-4H3
InChIKeyDLQOWXYWNORKPK-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.95
Rot. Bonds7

About 3,4,4-triethoxy-2-methylsulfanylcyclobut-2-en-1-one

3,4,4-triethoxy-2-methylsulfanylcyclobut-2-en-1-one (PubChem CID 12500889) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 3,4,4-triethoxy-2-methylsulfanylcyclobut-2-en-1-one.

Molecular Properties

Compound Name3,4,4-triethoxy-2-methylsulfanylcyclobut-2-en-1-one
PubChem CID12500889
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name3,4,4-triethoxy-2-methylsulfanylcyclobut-2-en-1-one
SMILESCCOC1=C(SC)C(=O)C1(OCC)OCC
InChIInChI=1S/C11H18O4S/c1-5-13-10-8(16-4)9(12)11(10,14-6-2)15-7-3/h5-7H2,1-4H3
InChIKeyDLQOWXYWNORKPK-UHFFFAOYSA-N
XLogP1.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,4,4-triethoxy-2-methylsulfanylcyclobut-2-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

2,3,4,4-Tetraethoxycyclobut-2-en-1-one
CID 12500887
3,4,4-Triethoxycyclobut-2-en-1-one
CID 12561625

Frequently Asked Questions

What is the IUPAC name of 3,4,4-triethoxy-2-methylsulfanylcyclobut-2-en-1-one?
The IUPAC name of 3,4,4-triethoxy-2-methylsulfanylcyclobut-2-en-1-one (CID 12500889) is 3,4,4-triethoxy-2-methylsulfanylcyclobut-2-en-1-one.
What is the SMILES notation for 3,4,4-triethoxy-2-methylsulfanylcyclobut-2-en-1-one?
The canonical SMILES for 3,4,4-triethoxy-2-methylsulfanylcyclobut-2-en-1-one is CCOC1=C(SC)C(=O)C1(OCC)OCC.
What is the InChIKey of 3,4,4-triethoxy-2-methylsulfanylcyclobut-2-en-1-one?
The InChIKey is DLQOWXYWNORKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-5-13-10-8(16-4)9(12)11(10,14-6-2)15-7-3/h5-7H2,1-4H3.
What are the key properties of 3,4,4-triethoxy-2-methylsulfanylcyclobut-2-en-1-one?
3,4,4-triethoxy-2-methylsulfanylcyclobut-2-en-1-one has a molecular weight of 246.33 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-triethoxy-2-methylsulfanylcyclobut-2-en-1-one is sourced from PubChem (CID 12500889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).