methyl 3-[2-(methoxymethoxy)phenyl]-2-phenylsulfanylpropanoate

C18H20O4S — CID 174405028

IUPACmethyl 3-[2-(methoxymethoxy)phenyl]-2-phenylsulfanylpropanoate
SMILESCOCOc1ccccc1CC(Sc1ccccc1)C(=O)OC
InChIInChI=1S/C18H20O4S/c1-20-13-22-16-11-7-6-8-14(16)12-17(18(19)21-2)23-15-9-4-3-5-10-15/h3-11,17H,12-13H2,1-2H3
InChIKeyONNTWQCKNLPQFX-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.55
Rot. Bonds8

About methyl 3-[2-(methoxymethoxy)phenyl]-2-phenylsulfanylpropanoate

methyl 3-[2-(methoxymethoxy)phenyl]-2-phenylsulfanylpropanoate (PubChem CID 174405028) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is methyl 3-[2-(methoxymethoxy)phenyl]-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(methoxymethoxy)phenyl]-2-phenylsulfanylpropanoate
PubChem CID174405028
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Namemethyl 3-[2-(methoxymethoxy)phenyl]-2-phenylsulfanylpropanoate
SMILESCOCOc1ccccc1CC(Sc1ccccc1)C(=O)OC
InChIInChI=1S/C18H20O4S/c1-20-13-22-16-11-7-6-8-14(16)12-17(18(19)21-2)23-15-9-4-3-5-10-15/h3-11,17H,12-13H2,1-2H3
InChIKeyONNTWQCKNLPQFX-UHFFFAOYSA-N
XLogP3.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.55
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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Related Compounds

3-(2-methoxyphenyl)-2-phenylsulfanylpropanoic acid
CID 133240979
(2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid
CID 100543923
methyl 2-phenylsulfanylhexanoate
CID 12957041
[2-(methoxymethoxy)phenyl]methanol
CID 10920904
methyl (2S)-3-[[2-(methoxymethoxy)phenyl]methoxy]-2-(tritylamino)propanoate
CID 67998750
[2-(methoxymethoxy)phenyl] methyl carbonate
CID 129163810
[2-(methoxymethoxy)phenyl]methyl-triphenylphosphanium chloride
CID 19423996
ethyl 3-[2-(methoxymethoxy)phenyl]propanoate
CID 102097984
methyl 3-(2-methyl-1,3-dioxolan-2-yl)-2-phenylsulfanylpropanoate
CID 10564846
methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate
CID 10108177
methyl (2S)-2-amino-3-(2-methoxyphenyl)propanoate
CID 10703616
methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate
CID 10353592

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(methoxymethoxy)phenyl]-2-phenylsulfanylpropanoate?
The IUPAC name of methyl 3-[2-(methoxymethoxy)phenyl]-2-phenylsulfanylpropanoate (CID 174405028) is methyl 3-[2-(methoxymethoxy)phenyl]-2-phenylsulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-(methoxymethoxy)phenyl]-2-phenylsulfanylpropanoate?
The canonical SMILES for methyl 3-[2-(methoxymethoxy)phenyl]-2-phenylsulfanylpropanoate is COCOc1ccccc1CC(Sc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 3-[2-(methoxymethoxy)phenyl]-2-phenylsulfanylpropanoate?
The InChIKey is ONNTWQCKNLPQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S/c1-20-13-22-16-11-7-6-8-14(16)12-17(18(19)21-2)23-15-9-4-3-5-10-15/h3-11,17H,12-13H2,1-2H3.
What are the key properties of methyl 3-[2-(methoxymethoxy)phenyl]-2-phenylsulfanylpropanoate?
methyl 3-[2-(methoxymethoxy)phenyl]-2-phenylsulfanylpropanoate has a molecular weight of 332.42 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(methoxymethoxy)phenyl]-2-phenylsulfanylpropanoate is sourced from PubChem (CID 174405028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).