3-hydroxy-5-[4-(4-methylsulfanylphenyl)phenyl]pentanoic acid

C18H20O3S — CID 44626353

IUPAC3-hydroxy-5-[4-(4-methylsulfanylphenyl)phenyl]pentanoic acid
SMILESCSc1ccc(-c2ccc(CCC(O)CC(=O)O)cc2)cc1
InChIInChI=1S/C18H20O3S/c1-22-17-10-7-15(8-11-17)14-5-2-13(3-6-14)4-9-16(19)12-18(20)21/h2-3,5-8,10-11,16,19H,4,9,12H2,1H3,(H,20,21)
InChIKeyUCRQQCAIDRYGNO-UHFFFAOYSA-N
MW316.42 g/mol
LogP3.84
Rot. Bonds7

About 3-hydroxy-5-[4-(4-methylsulfanylphenyl)phenyl]pentanoic acid

3-hydroxy-5-[4-(4-methylsulfanylphenyl)phenyl]pentanoic acid (PubChem CID 44626353) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 3-hydroxy-5-[4-(4-methylsulfanylphenyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name3-hydroxy-5-[4-(4-methylsulfanylphenyl)phenyl]pentanoic acid
PubChem CID44626353
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name3-hydroxy-5-[4-(4-methylsulfanylphenyl)phenyl]pentanoic acid
SMILESCSc1ccc(-c2ccc(CCC(O)CC(=O)O)cc2)cc1
InChIInChI=1S/C18H20O3S/c1-22-17-10-7-15(8-11-17)14-5-2-13(3-6-14)4-9-16(19)12-18(20)21/h2-3,5-8,10-11,16,19H,4,9,12H2,1H3,(H,20,21)
InChIKeyUCRQQCAIDRYGNO-UHFFFAOYSA-N
XLogP3.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[4-(4-methylsulfanylphenyl)phenyl]pentanoic acid?
The IUPAC name of 3-hydroxy-5-[4-(4-methylsulfanylphenyl)phenyl]pentanoic acid (CID 44626353) is 3-hydroxy-5-[4-(4-methylsulfanylphenyl)phenyl]pentanoic acid.
What is the SMILES notation for 3-hydroxy-5-[4-(4-methylsulfanylphenyl)phenyl]pentanoic acid?
The canonical SMILES for 3-hydroxy-5-[4-(4-methylsulfanylphenyl)phenyl]pentanoic acid is CSc1ccc(-c2ccc(CCC(O)CC(=O)O)cc2)cc1.
What is the InChIKey of 3-hydroxy-5-[4-(4-methylsulfanylphenyl)phenyl]pentanoic acid?
The InChIKey is UCRQQCAIDRYGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-22-17-10-7-15(8-11-17)14-5-2-13(3-6-14)4-9-16(19)12-18(20)21/h2-3,5-8,10-11,16,19H,4,9,12H2,1H3,(H,20,21).
What are the key properties of 3-hydroxy-5-[4-(4-methylsulfanylphenyl)phenyl]pentanoic acid?
3-hydroxy-5-[4-(4-methylsulfanylphenyl)phenyl]pentanoic acid has a molecular weight of 316.42 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[4-(4-methylsulfanylphenyl)phenyl]pentanoic acid is sourced from PubChem (CID 44626353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).