2-(pentylsulfanylmethyl)-4-phenoxybutanoic acid

C16H24O3S — CID 70388290

IUPAC2-(pentylsulfanylmethyl)-4-phenoxybutanoic acid
SMILESCCCCCSCC(CCOc1ccccc1)C(=O)O
InChIInChI=1S/C16H24O3S/c1-2-3-7-12-20-13-14(16(17)18)10-11-19-15-8-5-4-6-9-15/h4-6,8-9,14H,2-3,7,10-13H2,1H3,(H,17,18)
InChIKeyKLNALCCIZBTREC-UHFFFAOYSA-N
MW296.43 g/mol
LogP4.08
Rot. Bonds11

About 2-(pentylsulfanylmethyl)-4-phenoxybutanoic acid

2-(pentylsulfanylmethyl)-4-phenoxybutanoic acid (PubChem CID 70388290) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is 2-(pentylsulfanylmethyl)-4-phenoxybutanoic acid.

Molecular Properties

Compound Name2-(pentylsulfanylmethyl)-4-phenoxybutanoic acid
PubChem CID70388290
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Name2-(pentylsulfanylmethyl)-4-phenoxybutanoic acid
SMILESCCCCCSCC(CCOc1ccccc1)C(=O)O
InChIInChI=1S/C16H24O3S/c1-2-3-7-12-20-13-14(16(17)18)10-11-19-15-8-5-4-6-9-15/h4-6,8-9,14H,2-3,7,10-13H2,1H3,(H,17,18)
InChIKeyKLNALCCIZBTREC-UHFFFAOYSA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 54.08
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

2-(2-phenoxyethyl)hexanoic acid
CID 154500059
2-ethyl-5-phenoxypentanoic acid
CID 62936111
2-(hexylsulfanylmethyl)butanoic acid
CID 87537199
acetic acid;butoxybenzene
CID 162338086
2-(2-aminoethyl)-4-phenoxybutanoic acid
CID 104680821
2-(2-phenoxyethoxy)pentadecanoic acid
CID 122612494
2-(2-phenoxyethoxy)tetradecanoic acid
CID 122611876
3-methyl-2-(2-phenoxyethylsulfanyl)butanoic acid
CID 105353973
1-phenoxytridecan-3-one
CID 63411817
pentoxybenzene;undecane
CID 174778179
2-phenoxyethyl undecanoate
CID 54508523
2-ethoxycarbonyl-5-phenoxypentanoic acid
CID 54066512

Frequently Asked Questions

What is the IUPAC name of 2-(pentylsulfanylmethyl)-4-phenoxybutanoic acid?
The IUPAC name of 2-(pentylsulfanylmethyl)-4-phenoxybutanoic acid (CID 70388290) is 2-(pentylsulfanylmethyl)-4-phenoxybutanoic acid.
What is the SMILES notation for 2-(pentylsulfanylmethyl)-4-phenoxybutanoic acid?
The canonical SMILES for 2-(pentylsulfanylmethyl)-4-phenoxybutanoic acid is CCCCCSCC(CCOc1ccccc1)C(=O)O.
What is the InChIKey of 2-(pentylsulfanylmethyl)-4-phenoxybutanoic acid?
The InChIKey is KLNALCCIZBTREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3S/c1-2-3-7-12-20-13-14(16(17)18)10-11-19-15-8-5-4-6-9-15/h4-6,8-9,14H,2-3,7,10-13H2,1H3,(H,17,18).
What are the key properties of 2-(pentylsulfanylmethyl)-4-phenoxybutanoic acid?
2-(pentylsulfanylmethyl)-4-phenoxybutanoic acid has a molecular weight of 296.43 g/mol, XLogP of 4.08, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentylsulfanylmethyl)-4-phenoxybutanoic acid is sourced from PubChem (CID 70388290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).