3-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]propanoic acid

C19H22O4S — CID 10472821

IUPAC3-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]propanoic acid
SMILESCOc1ccc(CC(SCCC(=O)O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H22O4S/c1-22-16-7-3-14(4-8-16)13-18(24-12-11-19(20)21)15-5-9-17(23-2)10-6-15/h3-10,18H,11-13H2,1-2H3,(H,20,21)
InChIKeyUJDLZLIUHWHCNJ-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.20
Rot. Bonds9

About 3-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]propanoic acid

3-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]propanoic acid (PubChem CID 10472821) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]propanoic acid
PubChem CID10472821
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name3-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]propanoic acid
SMILESCOc1ccc(CC(SCCC(=O)O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H22O4S/c1-22-16-7-3-14(4-8-16)13-18(24-12-11-19(20)21)15-5-9-17(23-2)10-6-15/h3-10,18H,11-13H2,1-2H3,(H,20,21)
InChIKeyUJDLZLIUHWHCNJ-UHFFFAOYSA-N
XLogP4.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]propanoic acid?
The IUPAC name of 3-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]propanoic acid (CID 10472821) is 3-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]propanoic acid?
The canonical SMILES for 3-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]propanoic acid is COc1ccc(CC(SCCC(=O)O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]propanoic acid?
The InChIKey is UJDLZLIUHWHCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S/c1-22-16-7-3-14(4-8-16)13-18(24-12-11-19(20)21)15-5-9-17(23-2)10-6-15/h3-10,18H,11-13H2,1-2H3,(H,20,21).
What are the key properties of 3-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]propanoic acid?
3-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]propanoic acid has a molecular weight of 346.45 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 10472821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).