methyl 2-methylsulfanyl-2-[3-(2-phenyl-1,3-dioxolan-2-yl)phenyl]propanoate

C20H22O4S — CID 12819455

IUPACmethyl 2-methylsulfanyl-2-[3-(2-phenyl-1,3-dioxolan-2-yl)phenyl]propanoate
SMILESCOC(=O)C(C)(SC)c1cccc(C2(c3ccccc3)OCCO2)c1
InChIInChI=1S/C20H22O4S/c1-19(25-3,18(21)22-2)16-10-7-11-17(14-16)20(23-12-13-24-20)15-8-5-4-6-9-15/h4-11,14H,12-13H2,1-3H3
InChIKeyPAVQMRBSZINUJG-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.69
Rot. Bonds5

About methyl 2-methylsulfanyl-2-[3-(2-phenyl-1,3-dioxolan-2-yl)phenyl]propanoate

methyl 2-methylsulfanyl-2-[3-(2-phenyl-1,3-dioxolan-2-yl)phenyl]propanoate (PubChem CID 12819455) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is methyl 2-methylsulfanyl-2-[3-(2-phenyl-1,3-dioxolan-2-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methylsulfanyl-2-[3-(2-phenyl-1,3-dioxolan-2-yl)phenyl]propanoate
PubChem CID12819455
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Namemethyl 2-methylsulfanyl-2-[3-(2-phenyl-1,3-dioxolan-2-yl)phenyl]propanoate
SMILESCOC(=O)C(C)(SC)c1cccc(C2(c3ccccc3)OCCO2)c1
InChIInChI=1S/C20H22O4S/c1-19(25-3,18(21)22-2)16-10-7-11-17(14-16)20(23-12-13-24-20)15-8-5-4-6-9-15/h4-11,14H,12-13H2,1-3H3
InChIKeyPAVQMRBSZINUJG-UHFFFAOYSA-N
XLogP3.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfanyl-2-[3-(2-phenyl-1,3-dioxolan-2-yl)phenyl]propanoate?
The IUPAC name of methyl 2-methylsulfanyl-2-[3-(2-phenyl-1,3-dioxolan-2-yl)phenyl]propanoate (CID 12819455) is methyl 2-methylsulfanyl-2-[3-(2-phenyl-1,3-dioxolan-2-yl)phenyl]propanoate.
What is the SMILES notation for methyl 2-methylsulfanyl-2-[3-(2-phenyl-1,3-dioxolan-2-yl)phenyl]propanoate?
The canonical SMILES for methyl 2-methylsulfanyl-2-[3-(2-phenyl-1,3-dioxolan-2-yl)phenyl]propanoate is COC(=O)C(C)(SC)c1cccc(C2(c3ccccc3)OCCO2)c1.
What is the InChIKey of methyl 2-methylsulfanyl-2-[3-(2-phenyl-1,3-dioxolan-2-yl)phenyl]propanoate?
The InChIKey is PAVQMRBSZINUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S/c1-19(25-3,18(21)22-2)16-10-7-11-17(14-16)20(23-12-13-24-20)15-8-5-4-6-9-15/h4-11,14H,12-13H2,1-3H3.
What are the key properties of methyl 2-methylsulfanyl-2-[3-(2-phenyl-1,3-dioxolan-2-yl)phenyl]propanoate?
methyl 2-methylsulfanyl-2-[3-(2-phenyl-1,3-dioxolan-2-yl)phenyl]propanoate has a molecular weight of 358.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfanyl-2-[3-(2-phenyl-1,3-dioxolan-2-yl)phenyl]propanoate is sourced from PubChem (CID 12819455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).