3-[2-(4-cyanophenoxy)ethylsulfanyl]propanoic acid

C12H13NO3S — CID 43238038

IUPAC3-[2-(4-cyanophenoxy)ethylsulfanyl]propanoic acid
SMILESN#Cc1ccc(OCCSCCC(=O)O)cc1
InChIInChI=1S/C12H13NO3S/c13-9-10-1-3-11(4-2-10)16-6-8-17-7-5-12(14)15/h1-4H,5-8H2,(H,14,15)
InChIKeyPHPUUTAGDIBHPO-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.14
Rot. Bonds7

About 3-[2-(4-cyanophenoxy)ethylsulfanyl]propanoic acid

3-[2-(4-cyanophenoxy)ethylsulfanyl]propanoic acid (PubChem CID 43238038) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-[2-(4-cyanophenoxy)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-cyanophenoxy)ethylsulfanyl]propanoic acid
PubChem CID43238038
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name3-[2-(4-cyanophenoxy)ethylsulfanyl]propanoic acid
SMILESN#Cc1ccc(OCCSCCC(=O)O)cc1
InChIInChI=1S/C12H13NO3S/c13-9-10-1-3-11(4-2-10)16-6-8-17-7-5-12(14)15/h1-4H,5-8H2,(H,14,15)
InChIKeyPHPUUTAGDIBHPO-UHFFFAOYSA-N
XLogP2.14
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-cyanophenoxy)pentanoic acid
CID 18767503
6-(4-cyanophenoxy)hexanoic acid
CID 22388922
4-(2-propylsulfanylethoxy)benzonitrile
CID 43290089
actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid
CID 22949876
ethane;4-(3-oxobutoxy)benzonitrile
CID 91075303
3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid
CID 60838663
3-[tert-butyl-[2-(4-cyanophenoxy)ethyl]amino]propanoic acid
CID 60833201
3-[4-(4-cyanophenoxy)phenyl]propanoic acid
CID 116996810
(2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid
CID 104875948
2-[2-[[2-(4-cyanophenoxy)acetyl]amino]ethylsulfanyl]acetic acid
CID 119242589
3-[4-(cyanomethyl)phenoxy]propanoic acid
CID 16772282
4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid
CID 23009893

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyanophenoxy)ethylsulfanyl]propanoic acid?
The IUPAC name of 3-[2-(4-cyanophenoxy)ethylsulfanyl]propanoic acid (CID 43238038) is 3-[2-(4-cyanophenoxy)ethylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-(4-cyanophenoxy)ethylsulfanyl]propanoic acid?
The canonical SMILES for 3-[2-(4-cyanophenoxy)ethylsulfanyl]propanoic acid is N#Cc1ccc(OCCSCCC(=O)O)cc1.
What is the InChIKey of 3-[2-(4-cyanophenoxy)ethylsulfanyl]propanoic acid?
The InChIKey is PHPUUTAGDIBHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c13-9-10-1-3-11(4-2-10)16-6-8-17-7-5-12(14)15/h1-4H,5-8H2,(H,14,15).
What are the key properties of 3-[2-(4-cyanophenoxy)ethylsulfanyl]propanoic acid?
3-[2-(4-cyanophenoxy)ethylsulfanyl]propanoic acid has a molecular weight of 251.31 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyanophenoxy)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 43238038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).