propyl 2-[(3-cyanophenyl)methylsulfanyl]acetate

C13H15NO2S — CID 82177663

IUPACpropyl 2-[(3-cyanophenyl)methylsulfanyl]acetate
SMILESCCCOC(=O)CSCc1cccc(C#N)c1
InChIInChI=1S/C13H15NO2S/c1-2-6-16-13(15)10-17-9-12-5-3-4-11(7-12)8-14/h3-5,7H,2,6,9-10H2,1H3
InChIKeyZYJUSUSOVPGXPH-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.74
Rot. Bonds6

About propyl 2-[(3-cyanophenyl)methylsulfanyl]acetate

propyl 2-[(3-cyanophenyl)methylsulfanyl]acetate (PubChem CID 82177663) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is propyl 2-[(3-cyanophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Namepropyl 2-[(3-cyanophenyl)methylsulfanyl]acetate
PubChem CID82177663
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Namepropyl 2-[(3-cyanophenyl)methylsulfanyl]acetate
SMILESCCCOC(=O)CSCc1cccc(C#N)c1
InChIInChI=1S/C13H15NO2S/c1-2-6-16-13(15)10-17-9-12-5-3-4-11(7-12)8-14/h3-5,7H,2,6,9-10H2,1H3
InChIKeyZYJUSUSOVPGXPH-UHFFFAOYSA-N
XLogP2.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-butan-2-yl]-2-[(3-cyanophenyl)methylsulfanyl]acetamide
CID 8964705
propyl 3-cyanobenzoate
CID 43389575
2-[(3-cyanophenyl)methylsulfanyl]-N-ethyl-N-(3-methylphenyl)acetamide
CID 82177497
2-[(3-cyanophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8964627
3-[2-(4-aminophenoxy)ethylsulfanylmethyl]benzonitrile
CID 82182994
2-[(3-cyanophenyl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 8929088
propyl 4-[(3-cyanophenyl)methylamino]benzoate
CID 78822819
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034
N-[4-[(2S)-butan-2-yl]phenyl]-2-[(3-cyanophenyl)methylsulfanyl]acetamide
CID 8929103
2-[(3-cyanophenyl)methylsulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 8965051
(2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid
CID 107774427
2-[(3-cyanophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 8964683

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(3-cyanophenyl)methylsulfanyl]acetate?
The IUPAC name of propyl 2-[(3-cyanophenyl)methylsulfanyl]acetate (CID 82177663) is propyl 2-[(3-cyanophenyl)methylsulfanyl]acetate.
What is the SMILES notation for propyl 2-[(3-cyanophenyl)methylsulfanyl]acetate?
The canonical SMILES for propyl 2-[(3-cyanophenyl)methylsulfanyl]acetate is CCCOC(=O)CSCc1cccc(C#N)c1.
What is the InChIKey of propyl 2-[(3-cyanophenyl)methylsulfanyl]acetate?
The InChIKey is ZYJUSUSOVPGXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-2-6-16-13(15)10-17-9-12-5-3-4-11(7-12)8-14/h3-5,7H,2,6,9-10H2,1H3.
What are the key properties of propyl 2-[(3-cyanophenyl)methylsulfanyl]acetate?
propyl 2-[(3-cyanophenyl)methylsulfanyl]acetate has a molecular weight of 249.33 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(3-cyanophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 82177663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).