2-[2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenoxy]acetic acid

C19H20O4S — CID 11405204

IUPAC2-[2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenoxy]acetic acid
SMILESC=C(COc1ccccc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C19H20O4S/c1-14(11-22-16-6-4-3-5-7-16)13-24-17-8-9-18(15(2)10-17)23-12-19(20)21/h3-10H,1,11-13H2,2H3,(H,20,21)
InChIKeyXZGNUOPGNGGQQR-UHFFFAOYSA-N
MW344.43 g/mol
LogP4.19
Rot. Bonds9

About 2-[2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenoxy]acetic acid

2-[2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenoxy]acetic acid (PubChem CID 11405204) has the molecular formula C19H20O4S and a molecular weight of 344.43 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenoxy]acetic acid
PubChem CID11405204
Molecular FormulaC19H20O4S
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Name2-[2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenoxy]acetic acid
SMILESC=C(COc1ccccc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C19H20O4S/c1-14(11-22-16-6-4-3-5-7-16)13-24-17-8-9-18(15(2)10-17)23-12-19(20)21/h3-10H,1,11-13H2,2H3,(H,20,21)
InChIKeyXZGNUOPGNGGQQR-UHFFFAOYSA-N
XLogP4.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenoxy]acetic acid (CID 11405204) is 2-[2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenoxy]acetic acid is C=C(COc1ccccc1)CSc1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenoxy]acetic acid?
The InChIKey is XZGNUOPGNGGQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4S/c1-14(11-22-16-6-4-3-5-7-16)13-24-17-8-9-18(15(2)10-17)23-12-19(20)21/h3-10H,1,11-13H2,2H3,(H,20,21).
What are the key properties of 2-[2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenoxy]acetic acid has a molecular weight of 344.43 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 11405204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).