(3-acetyloxy-2-methoxy-4-methyl-5-phenylsulfanylphenyl) acetate

C18H18O5S — CID 88636575

IUPAC(3-acetyloxy-2-methoxy-4-methyl-5-phenylsulfanylphenyl) acetate
SMILESCOc1c(OC(C)=O)cc(Sc2ccccc2)c(C)c1OC(C)=O
InChIInChI=1S/C18H18O5S/c1-11-16(24-14-8-6-5-7-9-14)10-15(22-12(2)19)18(21-4)17(11)23-13(3)20/h5-10H,1-4H3
InChIKeySKCNVTILKIPULB-UHFFFAOYSA-N
MW346.40 g/mol
LogP4.01
Rot. Bonds5

About (3-acetyloxy-2-methoxy-4-methyl-5-phenylsulfanylphenyl) acetate

(3-acetyloxy-2-methoxy-4-methyl-5-phenylsulfanylphenyl) acetate (PubChem CID 88636575) has the molecular formula C18H18O5S and a molecular weight of 346.40 g/mol. Its IUPAC name is (3-acetyloxy-2-methoxy-4-methyl-5-phenylsulfanylphenyl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-2-methoxy-4-methyl-5-phenylsulfanylphenyl) acetate
PubChem CID88636575
Molecular FormulaC18H18O5S
Molecular Weight346.40 g/mol
Exact Mass346.09
IUPAC Name(3-acetyloxy-2-methoxy-4-methyl-5-phenylsulfanylphenyl) acetate
SMILESCOc1c(OC(C)=O)cc(Sc2ccccc2)c(C)c1OC(C)=O
InChIInChI=1S/C18H18O5S/c1-11-16(24-14-8-6-5-7-9-14)10-15(22-12(2)19)18(21-4)17(11)23-13(3)20/h5-10H,1-4H3
InChIKeySKCNVTILKIPULB-UHFFFAOYSA-N
XLogP4.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2-methoxy-4-methyl-5-phenylsulfanylphenyl) acetate?
The IUPAC name of (3-acetyloxy-2-methoxy-4-methyl-5-phenylsulfanylphenyl) acetate (CID 88636575) is (3-acetyloxy-2-methoxy-4-methyl-5-phenylsulfanylphenyl) acetate.
What is the SMILES notation for (3-acetyloxy-2-methoxy-4-methyl-5-phenylsulfanylphenyl) acetate?
The canonical SMILES for (3-acetyloxy-2-methoxy-4-methyl-5-phenylsulfanylphenyl) acetate is COc1c(OC(C)=O)cc(Sc2ccccc2)c(C)c1OC(C)=O.
What is the InChIKey of (3-acetyloxy-2-methoxy-4-methyl-5-phenylsulfanylphenyl) acetate?
The InChIKey is SKCNVTILKIPULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5S/c1-11-16(24-14-8-6-5-7-9-14)10-15(22-12(2)19)18(21-4)17(11)23-13(3)20/h5-10H,1-4H3.
What are the key properties of (3-acetyloxy-2-methoxy-4-methyl-5-phenylsulfanylphenyl) acetate?
(3-acetyloxy-2-methoxy-4-methyl-5-phenylsulfanylphenyl) acetate has a molecular weight of 346.40 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2-methoxy-4-methyl-5-phenylsulfanylphenyl) acetate is sourced from PubChem (CID 88636575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).