3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylbutanoic acid

C18H20O3S — CID 70059462

IUPAC3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylbutanoic acid
SMILESCOc1ccc(CSC(C)(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C18H20O3S/c1-18(12-17(19)20,15-6-4-3-5-7-15)22-13-14-8-10-16(21-2)11-9-14/h3-11H,12-13H2,1-2H3,(H,19,20)
InChIKeyZMBGNMHAQIHYJD-UHFFFAOYSA-N
MW316.42 g/mol
LogP4.32
Rot. Bonds7

About 3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylbutanoic acid

3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylbutanoic acid (PubChem CID 70059462) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylbutanoic acid.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylbutanoic acid
PubChem CID70059462
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylbutanoic acid
SMILESCOc1ccc(CSC(C)(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C18H20O3S/c1-18(12-17(19)20,15-6-4-3-5-7-15)22-13-14-8-10-16(21-2)11-9-14/h3-11H,12-13H2,1-2H3,(H,19,20)
InChIKeyZMBGNMHAQIHYJD-UHFFFAOYSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid
CID 18624156
2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride
CID 21470441
(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341
2-hydroxy-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 12559074
3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanal
CID 10082931
[4-(2-phenylpropan-2-yl)phenyl] 2-(4-methoxyphenyl)acetate
CID 4185935
N-[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]benzamide
CID 14696315
N-[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1-phenylbutan-2-yl]benzamide
CID 56625272
methyl N'-[2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-N-methyl-N-phenylcarbamimidothioate
CID 24814559
1-hydroxy-1-(4-methoxyphenyl)-1-phenylpropan-2-one
CID 141100176
2-amino-N-[(4-methoxyphenyl)methyl]-2-phenylpropanamide
CID 62489084
(2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 66559484

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylbutanoic acid?
The IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylbutanoic acid (CID 70059462) is 3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylbutanoic acid.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylbutanoic acid?
The canonical SMILES for 3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylbutanoic acid is COc1ccc(CSC(C)(CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylbutanoic acid?
The InChIKey is ZMBGNMHAQIHYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-18(12-17(19)20,15-6-4-3-5-7-15)22-13-14-8-10-16(21-2)11-9-14/h3-11H,12-13H2,1-2H3,(H,19,20).
What are the key properties of 3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylbutanoic acid?
3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylbutanoic acid has a molecular weight of 316.42 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylbutanoic acid is sourced from PubChem (CID 70059462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).