2-(4-methylphenyl)sulfanyl-4-[(E)-3-phenylprop-2-enoxy]butanoic acid

C20H22O3S — CID 67892310

IUPAC2-(4-methylphenyl)sulfanyl-4-[(E)-3-phenylprop-2-enoxy]butanoic acid
SMILESCc1ccc(SC(CCOC/C=C/c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H22O3S/c1-16-9-11-18(12-10-16)24-19(20(21)22)13-15-23-14-5-8-17-6-3-2-4-7-17/h2-12,19H,13-15H2,1H3,(H,21,22)/b8-5+
InChIKeyCZEARXNCIMOARQ-VMPITWQZSA-N
MW342.46 g/mol
LogP4.66
Rot. Bonds9

About 2-(4-methylphenyl)sulfanyl-4-[(E)-3-phenylprop-2-enoxy]butanoic acid

2-(4-methylphenyl)sulfanyl-4-[(E)-3-phenylprop-2-enoxy]butanoic acid (PubChem CID 67892310) has the molecular formula C20H22O3S and a molecular weight of 342.46 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-4-[(E)-3-phenylprop-2-enoxy]butanoic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-4-[(E)-3-phenylprop-2-enoxy]butanoic acid
PubChem CID67892310
Molecular FormulaC20H22O3S
Molecular Weight342.46 g/mol
Exact Mass342.13
IUPAC Name2-(4-methylphenyl)sulfanyl-4-[(E)-3-phenylprop-2-enoxy]butanoic acid
SMILESCc1ccc(SC(CCOC/C=C/c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H22O3S/c1-16-9-11-18(12-10-16)24-19(20(21)22)13-15-23-14-5-8-17-6-3-2-4-7-17/h2-12,19H,13-15H2,1H3,(H,21,22)/b8-5+
InChIKeyCZEARXNCIMOARQ-VMPITWQZSA-N
XLogP4.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-chlorophenyl)prop-2-enoxy]-2-(4-methylphenyl)sulfanylbutanoic acid;4-[3-(4-chlorophenyl)prop-2-ynoxy]-2-(4-methylphenoxy)butanoic acid
CID 160876790
3-amino-2-(4-methylphenyl)sulfanylpropanoic acid
CID 64695641
7-(4-fluorophenoxy)-2-(4-methylphenyl)sulfanylheptanoic acid
CID 19878707
2-[(Z)-3-phenylprop-2-enoxy]ethanol
CID 11679907
3-(2-bromoethoxy)prop-1-enylbenzene
CID 72731799
N,N-dimethyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid
CID 70686302
[(E)-3-[4-[(E)-3-phenylprop-2-enoxy]butoxy]prop-1-enyl]benzene
CID 15531171
2-phenylsulfanylheptanoic acid
CID 57359587
(E)-5-[(E)-3-phenylprop-2-enoxy]pent-3-en-2-one
CID 11310468
4-[(E)-3-phenylprop-2-enoxy]but-1-en-2-yl acetate
CID 146652816
3-[(E)-3-phenylprop-2-enoxy]propanenitrile
CID 43128812
2-phenylsulfanyltetradecanoic acid
CID 15555175

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-4-[(E)-3-phenylprop-2-enoxy]butanoic acid?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-4-[(E)-3-phenylprop-2-enoxy]butanoic acid (CID 67892310) is 2-(4-methylphenyl)sulfanyl-4-[(E)-3-phenylprop-2-enoxy]butanoic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-4-[(E)-3-phenylprop-2-enoxy]butanoic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-4-[(E)-3-phenylprop-2-enoxy]butanoic acid is Cc1ccc(SC(CCOC/C=C/c2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-4-[(E)-3-phenylprop-2-enoxy]butanoic acid?
The InChIKey is CZEARXNCIMOARQ-VMPITWQZSA-N. The full InChI is InChI=1S/C20H22O3S/c1-16-9-11-18(12-10-16)24-19(20(21)22)13-15-23-14-5-8-17-6-3-2-4-7-17/h2-12,19H,13-15H2,1H3,(H,21,22)/b8-5+.
What are the key properties of 2-(4-methylphenyl)sulfanyl-4-[(E)-3-phenylprop-2-enoxy]butanoic acid?
2-(4-methylphenyl)sulfanyl-4-[(E)-3-phenylprop-2-enoxy]butanoic acid has a molecular weight of 342.46 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-4-[(E)-3-phenylprop-2-enoxy]butanoic acid is sourced from PubChem (CID 67892310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).