[3-(acetyloxymethyl)-2-methoxy-5-phenylsulfanylphenyl]methyl acetate

C19H20O5S — CID 56987962

IUPAC[3-(acetyloxymethyl)-2-methoxy-5-phenylsulfanylphenyl]methyl acetate
SMILESCOc1c(COC(C)=O)cc(Sc2ccccc2)cc1COC(C)=O
InChIInChI=1S/C19H20O5S/c1-13(20)23-11-15-9-18(25-17-7-5-4-6-8-17)10-16(19(15)22-3)12-24-14(2)21/h4-10H,11-12H2,1-3H3
InChIKeyHFAXZWJVNIXZEQ-UHFFFAOYSA-N
MW360.43 g/mol
LogP3.97
Rot. Bonds7

About [3-(acetyloxymethyl)-2-methoxy-5-phenylsulfanylphenyl]methyl acetate

[3-(acetyloxymethyl)-2-methoxy-5-phenylsulfanylphenyl]methyl acetate (PubChem CID 56987962) has the molecular formula C19H20O5S and a molecular weight of 360.43 g/mol. Its IUPAC name is [3-(acetyloxymethyl)-2-methoxy-5-phenylsulfanylphenyl]methyl acetate.

Molecular Properties

Compound Name[3-(acetyloxymethyl)-2-methoxy-5-phenylsulfanylphenyl]methyl acetate
PubChem CID56987962
Molecular FormulaC19H20O5S
Molecular Weight360.43 g/mol
Exact Mass360.10
IUPAC Name[3-(acetyloxymethyl)-2-methoxy-5-phenylsulfanylphenyl]methyl acetate
SMILESCOc1c(COC(C)=O)cc(Sc2ccccc2)cc1COC(C)=O
InChIInChI=1S/C19H20O5S/c1-13(20)23-11-15-9-18(25-17-7-5-4-6-8-17)10-16(19(15)22-3)12-24-14(2)21/h4-10H,11-12H2,1-3H3
InChIKeyHFAXZWJVNIXZEQ-UHFFFAOYSA-N
XLogP3.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-acetyloxy-3-(acetyloxymethyl)-5-benzylphenyl]methyl acetate
CID 57040180
(3-acetyloxy-2-methoxy-4-methyl-5-phenylsulfanylphenyl) acetate
CID 88636575
[2-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methyl acetate
CID 44579021
[dideuterio(phenylsulfanyl)(113C)methyl] acetate
CID 11217659
benzyl acetate
CID 8785
phenylsulfanylbenzene;urea
CID 161199097
1,3-dimethoxy-5-phenylsulfanylbenzene
CID 122365183
methoxymethane;phenylsulfanylbenzene
CID 175087336
ethane;(2-methylphenyl)methyl acetate
CID 143177732
(2-sulfanylphenyl)methyl acetate
CID 118370744
[2-(bromomethyl)phenyl]methyl acetate
CID 14921817
benzyl acetate;molecular nitrogen
CID 174861862

Frequently Asked Questions

What is the IUPAC name of [3-(acetyloxymethyl)-2-methoxy-5-phenylsulfanylphenyl]methyl acetate?
The IUPAC name of [3-(acetyloxymethyl)-2-methoxy-5-phenylsulfanylphenyl]methyl acetate (CID 56987962) is [3-(acetyloxymethyl)-2-methoxy-5-phenylsulfanylphenyl]methyl acetate.
What is the SMILES notation for [3-(acetyloxymethyl)-2-methoxy-5-phenylsulfanylphenyl]methyl acetate?
The canonical SMILES for [3-(acetyloxymethyl)-2-methoxy-5-phenylsulfanylphenyl]methyl acetate is COc1c(COC(C)=O)cc(Sc2ccccc2)cc1COC(C)=O.
What is the InChIKey of [3-(acetyloxymethyl)-2-methoxy-5-phenylsulfanylphenyl]methyl acetate?
The InChIKey is HFAXZWJVNIXZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5S/c1-13(20)23-11-15-9-18(25-17-7-5-4-6-8-17)10-16(19(15)22-3)12-24-14(2)21/h4-10H,11-12H2,1-3H3.
What are the key properties of [3-(acetyloxymethyl)-2-methoxy-5-phenylsulfanylphenyl]methyl acetate?
[3-(acetyloxymethyl)-2-methoxy-5-phenylsulfanylphenyl]methyl acetate has a molecular weight of 360.43 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethyl)-2-methoxy-5-phenylsulfanylphenyl]methyl acetate is sourced from PubChem (CID 56987962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).