4,4-dimethoxy-2-methyl-3-(2-phenylsulfanylethyl)cyclobut-2-en-1-one

C15H18O3S — CID 11778314

IUPAC4,4-dimethoxy-2-methyl-3-(2-phenylsulfanylethyl)cyclobut-2-en-1-one
SMILESCOC1(OC)C(=O)C(C)=C1CCSc1ccccc1
InChIInChI=1S/C15H18O3S/c1-11-13(15(17-2,18-3)14(11)16)9-10-19-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChIKeyBMUCLOXVLNRXHU-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.06
Rot. Bonds6

About 4,4-dimethoxy-2-methyl-3-(2-phenylsulfanylethyl)cyclobut-2-en-1-one

4,4-dimethoxy-2-methyl-3-(2-phenylsulfanylethyl)cyclobut-2-en-1-one (PubChem CID 11778314) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is 4,4-dimethoxy-2-methyl-3-(2-phenylsulfanylethyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethoxy-2-methyl-3-(2-phenylsulfanylethyl)cyclobut-2-en-1-one
PubChem CID11778314
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name4,4-dimethoxy-2-methyl-3-(2-phenylsulfanylethyl)cyclobut-2-en-1-one
SMILESCOC1(OC)C(=O)C(C)=C1CCSc1ccccc1
InChIInChI=1S/C15H18O3S/c1-11-13(15(17-2,18-3)14(11)16)9-10-19-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChIKeyBMUCLOXVLNRXHU-UHFFFAOYSA-N
XLogP3.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4-dimethoxy-2-methyl-3-(2-phenylsulfanylethyl)cyclobut-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

3,3-Dimethoxy-1-phenylsulfanylpentan-2-one
CID 15731024
6-methoxy-4-methyl-6-[(2Z)-3-phenylsulfanylpenta-2,4-dienoxy]cyclohexa-2,4-dien-1-one
CID 135068847
methyl (E)-2-ethyl-4-phenylsulfanylhex-2-enoate
CID 12957069
4-methoxy-3,4-dimethyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]cyclobut-2-en-1-one
CID 10592985
3-(Methoxy-phenylsulfanylmethyl)cyclohex-2-en-1-one
CID 13566556
Methyl 2-ethyl-4-phenylsulfanylhex-2-enoate
CID 71413663
Methyl 2-ethyl-4-phenylsulfanylbut-2-enoate
CID 77101254
4,4-Dimethoxy-5-phenylsulfanylcyclohex-2-en-1-one
CID 86186162

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-2-methyl-3-(2-phenylsulfanylethyl)cyclobut-2-en-1-one?
The IUPAC name of 4,4-dimethoxy-2-methyl-3-(2-phenylsulfanylethyl)cyclobut-2-en-1-one (CID 11778314) is 4,4-dimethoxy-2-methyl-3-(2-phenylsulfanylethyl)cyclobut-2-en-1-one.
What is the SMILES notation for 4,4-dimethoxy-2-methyl-3-(2-phenylsulfanylethyl)cyclobut-2-en-1-one?
The canonical SMILES for 4,4-dimethoxy-2-methyl-3-(2-phenylsulfanylethyl)cyclobut-2-en-1-one is COC1(OC)C(=O)C(C)=C1CCSc1ccccc1.
What is the InChIKey of 4,4-dimethoxy-2-methyl-3-(2-phenylsulfanylethyl)cyclobut-2-en-1-one?
The InChIKey is BMUCLOXVLNRXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S/c1-11-13(15(17-2,18-3)14(11)16)9-10-19-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3.
What are the key properties of 4,4-dimethoxy-2-methyl-3-(2-phenylsulfanylethyl)cyclobut-2-en-1-one?
4,4-dimethoxy-2-methyl-3-(2-phenylsulfanylethyl)cyclobut-2-en-1-one has a molecular weight of 278.37 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-2-methyl-3-(2-phenylsulfanylethyl)cyclobut-2-en-1-one is sourced from PubChem (CID 11778314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).