2-[3-(2-methoxy-2-oxoethyl)-4-phenylsulfanylphenyl]propanoic acid

C18H18O4S — CID 54171220

IUPAC2-[3-(2-methoxy-2-oxoethyl)-4-phenylsulfanylphenyl]propanoic acid
SMILESCOC(=O)Cc1cc(C(C)C(=O)O)ccc1Sc1ccccc1
InChIInChI=1S/C18H18O4S/c1-12(18(20)21)13-8-9-16(14(10-13)11-17(19)22-2)23-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyOVDYORVJMFTDNY-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.74
Rot. Bonds6

About 2-[3-(2-methoxy-2-oxoethyl)-4-phenylsulfanylphenyl]propanoic acid

2-[3-(2-methoxy-2-oxoethyl)-4-phenylsulfanylphenyl]propanoic acid (PubChem CID 54171220) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-[3-(2-methoxy-2-oxoethyl)-4-phenylsulfanylphenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-(2-methoxy-2-oxoethyl)-4-phenylsulfanylphenyl]propanoic acid
PubChem CID54171220
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Name2-[3-(2-methoxy-2-oxoethyl)-4-phenylsulfanylphenyl]propanoic acid
SMILESCOC(=O)Cc1cc(C(C)C(=O)O)ccc1Sc1ccccc1
InChIInChI=1S/C18H18O4S/c1-12(18(20)21)13-8-9-16(14(10-13)11-17(19)22-2)23-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyOVDYORVJMFTDNY-UHFFFAOYSA-N
XLogP3.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[5-(1-cyanoethyl)-2-phenylsulfanylphenyl]acetate
CID 86031473
methyl 2-(5-acetyl-2-phenylsulfanylphenyl)acetate
CID 86050884
methyl 2-(2-phenylsulfanyl-5-propanoylphenyl)acetate
CID 14279620
2-(4-phenylsulfanylphenyl)propanoic acid
CID 67801946
methyl 2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetate
CID 15125730
methyl 2-[2-(4-hydroxyphenyl)sulfanylphenyl]acetate
CID 18365028
2-(5-methyl-2-phenylsulfanylphenyl)acetic acid
CID 12539105
2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid
CID 133239287
2-[3-(fluoromethyl)-4-methoxyphenyl]propanoic acid
CID 117302887
methyl 2-[4-(4-bromophenyl)-3-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 175003668
methyl 3-phenylsulfanylbutanoate
CID 10750953
methyl 2-(2-propan-2-ylsulfanylphenyl)acetate
CID 67952900

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxy-2-oxoethyl)-4-phenylsulfanylphenyl]propanoic acid?
The IUPAC name of 2-[3-(2-methoxy-2-oxoethyl)-4-phenylsulfanylphenyl]propanoic acid (CID 54171220) is 2-[3-(2-methoxy-2-oxoethyl)-4-phenylsulfanylphenyl]propanoic acid.
What is the SMILES notation for 2-[3-(2-methoxy-2-oxoethyl)-4-phenylsulfanylphenyl]propanoic acid?
The canonical SMILES for 2-[3-(2-methoxy-2-oxoethyl)-4-phenylsulfanylphenyl]propanoic acid is COC(=O)Cc1cc(C(C)C(=O)O)ccc1Sc1ccccc1.
What is the InChIKey of 2-[3-(2-methoxy-2-oxoethyl)-4-phenylsulfanylphenyl]propanoic acid?
The InChIKey is OVDYORVJMFTDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S/c1-12(18(20)21)13-8-9-16(14(10-13)11-17(19)22-2)23-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-(2-methoxy-2-oxoethyl)-4-phenylsulfanylphenyl]propanoic acid?
2-[3-(2-methoxy-2-oxoethyl)-4-phenylsulfanylphenyl]propanoic acid has a molecular weight of 330.41 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxy-2-oxoethyl)-4-phenylsulfanylphenyl]propanoic acid is sourced from PubChem (CID 54171220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).