5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid

C15H22O3S — CID 117097925

IUPAC5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid
SMILESCc1ccc(OCCCSCCCCC(=O)O)cc1
InChIInChI=1S/C15H22O3S/c1-13-6-8-14(9-7-13)18-10-4-12-19-11-3-2-5-15(16)17/h6-9H,2-5,10-12H2,1H3,(H,16,17)
InChIKeyVGHFKUZLFGJMNK-UHFFFAOYSA-N
MW282.40 g/mol
LogP3.75
Rot. Bonds10

About 5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid

5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid (PubChem CID 117097925) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is 5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid
PubChem CID117097925
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Name5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid
SMILESCc1ccc(OCCCSCCCCC(=O)O)cc1
InChIInChI=1S/C15H22O3S/c1-13-6-8-14(9-7-13)18-10-4-12-19-11-3-2-5-15(16)17/h6-9H,2-5,10-12H2,1H3,(H,16,17)
InChIKeyVGHFKUZLFGJMNK-UHFFFAOYSA-N
XLogP3.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.75
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

6-[3-(4-methylphenoxy)propylsulfanyl]hexanoic acid
CID 117098039
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
dodecanedioic acid;1,4-xylene
CID 66586315
2-[3-(4-methylphenoxy)propylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7731597
(2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid
CID 93031279
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(4-methylphenoxy)propanamide
CID 103801086
4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid
CID 60833789
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid
CID 82180535
5-(4-iodophenoxy)pentanoic acid
CID 22915460
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid?
The IUPAC name of 5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid (CID 117097925) is 5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid.
What is the SMILES notation for 5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid?
The canonical SMILES for 5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid is Cc1ccc(OCCCSCCCCC(=O)O)cc1.
What is the InChIKey of 5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid?
The InChIKey is VGHFKUZLFGJMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-13-6-8-14(9-7-13)18-10-4-12-19-11-3-2-5-15(16)17/h6-9H,2-5,10-12H2,1H3,(H,16,17).
What are the key properties of 5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid?
5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid has a molecular weight of 282.40 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid is sourced from PubChem (CID 117097925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).