(4-methoxyphenyl)methyl 2-phenylsulfanylacetate

C16H16O3S — CID 533038

IUPAC(4-methoxyphenyl)methyl 2-phenylsulfanylacetate
SMILESCOc1ccc(COC(=O)CSc2ccccc2)cc1
InChIInChI=1S/C16H16O3S/c1-18-14-9-7-13(8-10-14)11-19-16(17)12-20-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3
InChIKeyYFBVYQWUOYICDE-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.53
Rot. Bonds6

About (4-methoxyphenyl)methyl 2-phenylsulfanylacetate

(4-methoxyphenyl)methyl 2-phenylsulfanylacetate (PubChem CID 533038) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-phenylsulfanylacetate
PubChem CID533038
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name(4-methoxyphenyl)methyl 2-phenylsulfanylacetate
SMILESCOc1ccc(COC(=O)CSc2ccccc2)cc1
InChIInChI=1S/C16H16O3S/c1-18-14-9-7-13(8-10-14)11-19-16(17)12-20-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3
InChIKeyYFBVYQWUOYICDE-UHFFFAOYSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)methyl 2-phenylsulfanylacetate
CID 533039
benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
benzyl 2-(3-aminophenyl)sulfanylacetate
CID 69441434
(4-methoxyphenyl)methyl 2-phenylsulfanylbutanoate
CID 15953553
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate
CID 4544422
(4-methoxyphenyl)methyl 2-bromoacetate
CID 10587465
1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate
CID 177420239
benzyl 2-(4-cyanophenyl)sulfanylacetate
CID 22666601
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
benzyl 2-methylsulfanylacetate
CID 89146896

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-phenylsulfanylacetate?
The IUPAC name of (4-methoxyphenyl)methyl 2-phenylsulfanylacetate (CID 533038) is (4-methoxyphenyl)methyl 2-phenylsulfanylacetate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-phenylsulfanylacetate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-phenylsulfanylacetate is COc1ccc(COC(=O)CSc2ccccc2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-phenylsulfanylacetate?
The InChIKey is YFBVYQWUOYICDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-18-14-9-7-13(8-10-14)11-19-16(17)12-20-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3.
What are the key properties of (4-methoxyphenyl)methyl 2-phenylsulfanylacetate?
(4-methoxyphenyl)methyl 2-phenylsulfanylacetate has a molecular weight of 288.37 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-phenylsulfanylacetate is sourced from PubChem (CID 533038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).