3-(4-methoxyphenyl)sulfanyl-4-phenylbutanoic acid

C17H18O3S — CID 10638108

IUPAC3-(4-methoxyphenyl)sulfanyl-4-phenylbutanoic acid
SMILESCOc1ccc(SC(CC(=O)O)Cc2ccccc2)cc1
InChIInChI=1S/C17H18O3S/c1-20-14-7-9-15(10-8-14)21-16(12-17(18)19)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H,18,19)
InChIKeyYLSYXTLNMCVBPT-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.87
Rot. Bonds7

About 3-(4-methoxyphenyl)sulfanyl-4-phenylbutanoic acid

3-(4-methoxyphenyl)sulfanyl-4-phenylbutanoic acid (PubChem CID 10638108) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfanyl-4-phenylbutanoic acid
PubChem CID10638108
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name3-(4-methoxyphenyl)sulfanyl-4-phenylbutanoic acid
SMILESCOc1ccc(SC(CC(=O)O)Cc2ccccc2)cc1
InChIInChI=1S/C17H18O3S/c1-20-14-7-9-15(10-8-14)21-16(12-17(18)19)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H,18,19)
InChIKeyYLSYXTLNMCVBPT-UHFFFAOYSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-4-phenylbutanoic acid?
The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-4-phenylbutanoic acid (CID 10638108) is 3-(4-methoxyphenyl)sulfanyl-4-phenylbutanoic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-4-phenylbutanoic acid?
The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-4-phenylbutanoic acid is COc1ccc(SC(CC(=O)O)Cc2ccccc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-4-phenylbutanoic acid?
The InChIKey is YLSYXTLNMCVBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-20-14-7-9-15(10-8-14)21-16(12-17(18)19)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H,18,19).
What are the key properties of 3-(4-methoxyphenyl)sulfanyl-4-phenylbutanoic acid?
3-(4-methoxyphenyl)sulfanyl-4-phenylbutanoic acid has a molecular weight of 302.40 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfanyl-4-phenylbutanoic acid is sourced from PubChem (CID 10638108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).