3-[3-(3-methylphenoxy)propylsulfanyl]butanoic acid

C14H20O3S — CID 66138507

IUPAC3-[3-(3-methylphenoxy)propylsulfanyl]butanoic acid
SMILESCc1cccc(OCCCSC(C)CC(=O)O)c1
InChIInChI=1S/C14H20O3S/c1-11-5-3-6-13(9-11)17-7-4-8-18-12(2)10-14(15)16/h3,5-6,9,12H,4,7-8,10H2,1-2H3,(H,15,16)
InChIKeyWJAACXLKQZKNAH-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.36
Rot. Bonds8

About 3-[3-(3-methylphenoxy)propylsulfanyl]butanoic acid

3-[3-(3-methylphenoxy)propylsulfanyl]butanoic acid (PubChem CID 66138507) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-[3-(3-methylphenoxy)propylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[3-(3-methylphenoxy)propylsulfanyl]butanoic acid
PubChem CID66138507
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name3-[3-(3-methylphenoxy)propylsulfanyl]butanoic acid
SMILESCc1cccc(OCCCSC(C)CC(=O)O)c1
InChIInChI=1S/C14H20O3S/c1-11-5-3-6-13(9-11)17-7-4-8-18-12(2)10-14(15)16/h3,5-6,9,12H,4,7-8,10H2,1-2H3,(H,15,16)
InChIKeyWJAACXLKQZKNAH-UHFFFAOYSA-N
XLogP3.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.36
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

3-[3-(3-methylphenoxy)propylsulfanyl]butan-1-amine
CID 66229530
2-[2-(3-methylphenoxy)ethylsulfanyl]benzoic acid
CID 43238209
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
(2S)-2-(3-methylphenoxy)butanedioic acid
CID 141249826
2-[3-(3-methylphenoxy)propylsulfonyl]propanoic acid
CID 82180795
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
2-[3-(3-methylphenoxy)propoxy]benzoic acid
CID 43214606
N-cyclopropyl-2-[2-(3-methylphenoxy)ethylsulfanyl]propanamide
CID 60541898
(2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid
CID 104965093
4-(3-methylphenoxy)butanoyl bromide
CID 21330549
2-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid
CID 105353840
5-methyl-1-(3-methylphenoxy)heptan-3-one
CID 105091716

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylphenoxy)propylsulfanyl]butanoic acid?
The IUPAC name of 3-[3-(3-methylphenoxy)propylsulfanyl]butanoic acid (CID 66138507) is 3-[3-(3-methylphenoxy)propylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[3-(3-methylphenoxy)propylsulfanyl]butanoic acid?
The canonical SMILES for 3-[3-(3-methylphenoxy)propylsulfanyl]butanoic acid is Cc1cccc(OCCCSC(C)CC(=O)O)c1.
What is the InChIKey of 3-[3-(3-methylphenoxy)propylsulfanyl]butanoic acid?
The InChIKey is WJAACXLKQZKNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-11-5-3-6-13(9-11)17-7-4-8-18-12(2)10-14(15)16/h3,5-6,9,12H,4,7-8,10H2,1-2H3,(H,15,16).
What are the key properties of 3-[3-(3-methylphenoxy)propylsulfanyl]butanoic acid?
3-[3-(3-methylphenoxy)propylsulfanyl]butanoic acid has a molecular weight of 268.38 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylphenoxy)propylsulfanyl]butanoic acid is sourced from PubChem (CID 66138507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).