methyl 2-[3-[dimethoxy(phenyl)methyl]phenyl]-2-methylsulfanylpropanoate

C20H24O4S — CID 12819452

IUPACmethyl 2-[3-[dimethoxy(phenyl)methyl]phenyl]-2-methylsulfanylpropanoate
SMILESCOC(=O)C(C)(SC)c1cccc(C(OC)(OC)c2ccccc2)c1
InChIInChI=1S/C20H24O4S/c1-19(25-5,18(21)22-2)16-12-9-13-17(14-16)20(23-3,24-4)15-10-7-6-8-11-15/h6-14H,1-5H3
InChIKeyQXJGVCHUDUUKRO-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.93
Rot. Bonds7

About methyl 2-[3-[dimethoxy(phenyl)methyl]phenyl]-2-methylsulfanylpropanoate

methyl 2-[3-[dimethoxy(phenyl)methyl]phenyl]-2-methylsulfanylpropanoate (PubChem CID 12819452) has the molecular formula C20H24O4S and a molecular weight of 360.48 g/mol. Its IUPAC name is methyl 2-[3-[dimethoxy(phenyl)methyl]phenyl]-2-methylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-[dimethoxy(phenyl)methyl]phenyl]-2-methylsulfanylpropanoate
PubChem CID12819452
Molecular FormulaC20H24O4S
Molecular Weight360.48 g/mol
Exact Mass360.14
IUPAC Namemethyl 2-[3-[dimethoxy(phenyl)methyl]phenyl]-2-methylsulfanylpropanoate
SMILESCOC(=O)C(C)(SC)c1cccc(C(OC)(OC)c2ccccc2)c1
InChIInChI=1S/C20H24O4S/c1-19(25-5,18(21)22-2)16-12-9-13-17(14-16)20(23-3,24-4)15-10-7-6-8-11-15/h6-14H,1-5H3
InChIKeyQXJGVCHUDUUKRO-UHFFFAOYSA-N
XLogP3.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[dimethoxy(phenyl)methyl]phenyl]-2-methylsulfanylpropanoate?
The IUPAC name of methyl 2-[3-[dimethoxy(phenyl)methyl]phenyl]-2-methylsulfanylpropanoate (CID 12819452) is methyl 2-[3-[dimethoxy(phenyl)methyl]phenyl]-2-methylsulfanylpropanoate.
What is the SMILES notation for methyl 2-[3-[dimethoxy(phenyl)methyl]phenyl]-2-methylsulfanylpropanoate?
The canonical SMILES for methyl 2-[3-[dimethoxy(phenyl)methyl]phenyl]-2-methylsulfanylpropanoate is COC(=O)C(C)(SC)c1cccc(C(OC)(OC)c2ccccc2)c1.
What is the InChIKey of methyl 2-[3-[dimethoxy(phenyl)methyl]phenyl]-2-methylsulfanylpropanoate?
The InChIKey is QXJGVCHUDUUKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4S/c1-19(25-5,18(21)22-2)16-12-9-13-17(14-16)20(23-3,24-4)15-10-7-6-8-11-15/h6-14H,1-5H3.
What are the key properties of methyl 2-[3-[dimethoxy(phenyl)methyl]phenyl]-2-methylsulfanylpropanoate?
methyl 2-[3-[dimethoxy(phenyl)methyl]phenyl]-2-methylsulfanylpropanoate has a molecular weight of 360.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[dimethoxy(phenyl)methyl]phenyl]-2-methylsulfanylpropanoate is sourced from PubChem (CID 12819452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).