3-methyl-5-(4-phenylsulfanylphenyl)pentanoic acid

C18H20O2S — CID 90655693

IUPAC3-methyl-5-(4-phenylsulfanylphenyl)pentanoic acid
SMILESCC(CCc1ccc(Sc2ccccc2)cc1)CC(=O)O
InChIInChI=1S/C18H20O2S/c1-14(13-18(19)20)7-8-15-9-11-17(12-10-15)21-16-5-3-2-4-6-16/h2-6,9-12,14H,7-8,13H2,1H3,(H,19,20)
InChIKeyUOKIBTZACZPMEH-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.88
Rot. Bonds7

About 3-methyl-5-(4-phenylsulfanylphenyl)pentanoic acid

3-methyl-5-(4-phenylsulfanylphenyl)pentanoic acid (PubChem CID 90655693) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 3-methyl-5-(4-phenylsulfanylphenyl)pentanoic acid.

Molecular Properties

Compound Name3-methyl-5-(4-phenylsulfanylphenyl)pentanoic acid
PubChem CID90655693
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name3-methyl-5-(4-phenylsulfanylphenyl)pentanoic acid
SMILESCC(CCc1ccc(Sc2ccccc2)cc1)CC(=O)O
InChIInChI=1S/C18H20O2S/c1-14(13-18(19)20)7-8-15-9-11-17(12-10-15)21-16-5-3-2-4-6-16/h2-6,9-12,14H,7-8,13H2,1H3,(H,19,20)
InChIKeyUOKIBTZACZPMEH-UHFFFAOYSA-N
XLogP4.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-phenylsulfanylphenyl)pentanoic acid?
The IUPAC name of 3-methyl-5-(4-phenylsulfanylphenyl)pentanoic acid (CID 90655693) is 3-methyl-5-(4-phenylsulfanylphenyl)pentanoic acid.
What is the SMILES notation for 3-methyl-5-(4-phenylsulfanylphenyl)pentanoic acid?
The canonical SMILES for 3-methyl-5-(4-phenylsulfanylphenyl)pentanoic acid is CC(CCc1ccc(Sc2ccccc2)cc1)CC(=O)O.
What is the InChIKey of 3-methyl-5-(4-phenylsulfanylphenyl)pentanoic acid?
The InChIKey is UOKIBTZACZPMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c1-14(13-18(19)20)7-8-15-9-11-17(12-10-15)21-16-5-3-2-4-6-16/h2-6,9-12,14H,7-8,13H2,1H3,(H,19,20).
What are the key properties of 3-methyl-5-(4-phenylsulfanylphenyl)pentanoic acid?
3-methyl-5-(4-phenylsulfanylphenyl)pentanoic acid has a molecular weight of 300.42 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-phenylsulfanylphenyl)pentanoic acid is sourced from PubChem (CID 90655693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).