1-[3-[(5-acetyl-2-methoxyphenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone

C20H22O4S — CID 2804278

IUPAC1-[3-[(5-acetyl-2-methoxyphenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSCc1cc(C(C)=O)ccc1OC
InChIInChI=1S/C20H22O4S/c1-13(21)15-5-7-19(23-3)17(9-15)11-25-12-18-10-16(14(2)22)6-8-20(18)24-4/h5-10H,11-12H2,1-4H3
InChIKeyBQRPUAXGTAFMGZ-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.54
Rot. Bonds8

About 1-[3-[(5-acetyl-2-methoxyphenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone

1-[3-[(5-acetyl-2-methoxyphenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone (PubChem CID 2804278) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-[3-[(5-acetyl-2-methoxyphenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(5-acetyl-2-methoxyphenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone
PubChem CID2804278
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Name1-[3-[(5-acetyl-2-methoxyphenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSCc1cc(C(C)=O)ccc1OC
InChIInChI=1S/C20H22O4S/c1-13(21)15-5-7-19(23-3)17(9-15)11-25-12-18-10-16(14(2)22)6-8-20(18)24-4/h5-10H,11-12H2,1-4H3
InChIKeyBQRPUAXGTAFMGZ-UHFFFAOYSA-N
XLogP4.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-acetyl-2-methoxyphenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(5-acetyl-2-methoxyphenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone (CID 2804278) is 1-[3-[(5-acetyl-2-methoxyphenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(5-acetyl-2-methoxyphenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(5-acetyl-2-methoxyphenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CSCc1cc(C(C)=O)ccc1OC.
What is the InChIKey of 1-[3-[(5-acetyl-2-methoxyphenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone?
The InChIKey is BQRPUAXGTAFMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S/c1-13(21)15-5-7-19(23-3)17(9-15)11-25-12-18-10-16(14(2)22)6-8-20(18)24-4/h5-10H,11-12H2,1-4H3.
What are the key properties of 1-[3-[(5-acetyl-2-methoxyphenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone?
1-[3-[(5-acetyl-2-methoxyphenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone has a molecular weight of 358.46 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-acetyl-2-methoxyphenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 2804278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).