methyl 2-(2-phenylsulfanyl-5-propanoylphenyl)acetate

C18H18O3S — CID 14279620

IUPACmethyl 2-(2-phenylsulfanyl-5-propanoylphenyl)acetate
SMILESCCC(=O)c1ccc(Sc2ccccc2)c(CC(=O)OC)c1
InChIInChI=1S/C18H18O3S/c1-3-16(19)13-9-10-17(14(11-13)12-18(20)21-2)22-15-7-5-4-6-8-15/h4-11H,3,12H2,1-2H3
InChIKeyJXZVVGJNQWQZOY-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.15
Rot. Bonds6

About methyl 2-(2-phenylsulfanyl-5-propanoylphenyl)acetate

methyl 2-(2-phenylsulfanyl-5-propanoylphenyl)acetate (PubChem CID 14279620) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 2-(2-phenylsulfanyl-5-propanoylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-phenylsulfanyl-5-propanoylphenyl)acetate
PubChem CID14279620
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Namemethyl 2-(2-phenylsulfanyl-5-propanoylphenyl)acetate
SMILESCCC(=O)c1ccc(Sc2ccccc2)c(CC(=O)OC)c1
InChIInChI=1S/C18H18O3S/c1-3-16(19)13-9-10-17(14(11-13)12-18(20)21-2)22-15-7-5-4-6-8-15/h4-11H,3,12H2,1-2H3
InChIKeyJXZVVGJNQWQZOY-UHFFFAOYSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(5-acetyl-2-phenylsulfanylphenyl)acetate
CID 86050884
methyl 2-(2-phenyl-5-propanoylphenyl)acetate
CID 57288520
2-[3-(2-methoxy-2-oxoethyl)-4-phenylsulfanylphenyl]propanoic acid
CID 54171220
(2-phenylsulfanyl-5-propanoylphenyl) acetate
CID 74764464
methyl 2-[5-(1-cyanoethyl)-2-phenylsulfanylphenyl]acetate
CID 86031473
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
1-phenyl(111C)propan-1-one
CID 11159350
methyl 5-methyl-2-phenylsulfanylbenzoate
CID 21481132
4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid
CID 91880001
2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid
CID 133239287

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-phenylsulfanyl-5-propanoylphenyl)acetate?
The IUPAC name of methyl 2-(2-phenylsulfanyl-5-propanoylphenyl)acetate (CID 14279620) is methyl 2-(2-phenylsulfanyl-5-propanoylphenyl)acetate.
What is the SMILES notation for methyl 2-(2-phenylsulfanyl-5-propanoylphenyl)acetate?
The canonical SMILES for methyl 2-(2-phenylsulfanyl-5-propanoylphenyl)acetate is CCC(=O)c1ccc(Sc2ccccc2)c(CC(=O)OC)c1.
What is the InChIKey of methyl 2-(2-phenylsulfanyl-5-propanoylphenyl)acetate?
The InChIKey is JXZVVGJNQWQZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S/c1-3-16(19)13-9-10-17(14(11-13)12-18(20)21-2)22-15-7-5-4-6-8-15/h4-11H,3,12H2,1-2H3.
What are the key properties of methyl 2-(2-phenylsulfanyl-5-propanoylphenyl)acetate?
methyl 2-(2-phenylsulfanyl-5-propanoylphenyl)acetate has a molecular weight of 314.41 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-phenylsulfanyl-5-propanoylphenyl)acetate is sourced from PubChem (CID 14279620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).