ethyl 2-methyl-3-phenyl-2-phenylsulfanylpropanoate

C18H20O2S — CID 11001076

IUPACethyl 2-methyl-3-phenyl-2-phenylsulfanylpropanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H20O2S/c1-3-20-17(19)18(2,14-15-10-6-4-7-11-15)21-16-12-8-5-9-13-16/h4-13H,3,14H2,1-2H3
InChIKeyVOIQOBZOIVAFQH-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.34
Rot. Bonds6

About ethyl 2-methyl-3-phenyl-2-phenylsulfanylpropanoate

ethyl 2-methyl-3-phenyl-2-phenylsulfanylpropanoate (PubChem CID 11001076) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is ethyl 2-methyl-3-phenyl-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-phenyl-2-phenylsulfanylpropanoate
PubChem CID11001076
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Nameethyl 2-methyl-3-phenyl-2-phenylsulfanylpropanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H20O2S/c1-3-20-17(19)18(2,14-15-10-6-4-7-11-15)21-16-12-8-5-9-13-16/h4-13H,3,14H2,1-2H3
InChIKeyVOIQOBZOIVAFQH-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-phenyl-2-phenylsulfanylpropanoate?
The IUPAC name of ethyl 2-methyl-3-phenyl-2-phenylsulfanylpropanoate (CID 11001076) is ethyl 2-methyl-3-phenyl-2-phenylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-methyl-3-phenyl-2-phenylsulfanylpropanoate?
The canonical SMILES for ethyl 2-methyl-3-phenyl-2-phenylsulfanylpropanoate is CCOC(=O)C(C)(Cc1ccccc1)Sc1ccccc1.
What is the InChIKey of ethyl 2-methyl-3-phenyl-2-phenylsulfanylpropanoate?
The InChIKey is VOIQOBZOIVAFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c1-3-20-17(19)18(2,14-15-10-6-4-7-11-15)21-16-12-8-5-9-13-16/h4-13H,3,14H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-phenyl-2-phenylsulfanylpropanoate?
ethyl 2-methyl-3-phenyl-2-phenylsulfanylpropanoate has a molecular weight of 300.42 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-phenyl-2-phenylsulfanylpropanoate is sourced from PubChem (CID 11001076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).