2-(3-ethylsulfanylpropylsulfinyl)-3-phenylpropanoic acid

C14H20O3S2 — CID 113474055

IUPAC2-(3-ethylsulfanylpropylsulfinyl)-3-phenylpropanoic acid
SMILESCCSCCCS(=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H20O3S2/c1-2-18-9-6-10-19(17)13(14(15)16)11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,15,16)
InChIKeySIOYVBPZXQJXSL-UHFFFAOYSA-N
MW300.44 g/mol
LogP2.57
Rot. Bonds9

About 2-(3-ethylsulfanylpropylsulfinyl)-3-phenylpropanoic acid

2-(3-ethylsulfanylpropylsulfinyl)-3-phenylpropanoic acid (PubChem CID 113474055) has the molecular formula C14H20O3S2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 2-(3-ethylsulfanylpropylsulfinyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(3-ethylsulfanylpropylsulfinyl)-3-phenylpropanoic acid
PubChem CID113474055
Molecular FormulaC14H20O3S2
Molecular Weight300.44 g/mol
Exact Mass300.09
IUPAC Name2-(3-ethylsulfanylpropylsulfinyl)-3-phenylpropanoic acid
SMILESCCSCCCS(=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H20O3S2/c1-2-18-9-6-10-19(17)13(14(15)16)11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,15,16)
InChIKeySIOYVBPZXQJXSL-UHFFFAOYSA-N
XLogP2.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanylpropylsulfinyl)-3-phenylpropanoic acid?
The IUPAC name of 2-(3-ethylsulfanylpropylsulfinyl)-3-phenylpropanoic acid (CID 113474055) is 2-(3-ethylsulfanylpropylsulfinyl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(3-ethylsulfanylpropylsulfinyl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(3-ethylsulfanylpropylsulfinyl)-3-phenylpropanoic acid is CCSCCCS(=O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(3-ethylsulfanylpropylsulfinyl)-3-phenylpropanoic acid?
The InChIKey is SIOYVBPZXQJXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S2/c1-2-18-9-6-10-19(17)13(14(15)16)11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,15,16).
What are the key properties of 2-(3-ethylsulfanylpropylsulfinyl)-3-phenylpropanoic acid?
2-(3-ethylsulfanylpropylsulfinyl)-3-phenylpropanoic acid has a molecular weight of 300.44 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanylpropylsulfinyl)-3-phenylpropanoic acid is sourced from PubChem (CID 113474055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).