propyl 3-[cyano(ethyl)amino]-3-sulfanylidenepropanoate

C9H14N2O2S — CID 87938233

IUPACpropyl 3-[cyano(ethyl)amino]-3-sulfanylidenepropanoate
SMILESCCCOC(=O)CC(=S)N(C#N)CC
InChIInChI=1S/C9H14N2O2S/c1-3-5-13-9(12)6-8(14)11(4-2)7-10/h3-6H2,1-2H3
InChIKeyKFOWWSJSXUVWGJ-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.46
Rot. Bonds5

About propyl 3-[cyano(ethyl)amino]-3-sulfanylidenepropanoate

propyl 3-[cyano(ethyl)amino]-3-sulfanylidenepropanoate (PubChem CID 87938233) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is propyl 3-[cyano(ethyl)amino]-3-sulfanylidenepropanoate.

Molecular Properties

Compound Namepropyl 3-[cyano(ethyl)amino]-3-sulfanylidenepropanoate
PubChem CID87938233
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Namepropyl 3-[cyano(ethyl)amino]-3-sulfanylidenepropanoate
SMILESCCCOC(=O)CC(=S)N(C#N)CC
InChIInChI=1S/C9H14N2O2S/c1-3-5-13-9(12)6-8(14)11(4-2)7-10/h3-6H2,1-2H3
InChIKeyKFOWWSJSXUVWGJ-UHFFFAOYSA-N
XLogP1.46
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-oxo-3-propoxypropanoate
CID 71358122
butane;3-oxo-3-propoxypropanoate
CID 22486022
lithium 3-oxo-3-propoxypropanoate
CID 87491607
hydride;3-oxo-3-propoxypropanoic acid;rubidium(1+)
CID 173091928
propyl 3-hydroxypropanoate
CID 12778693
propyl 4-fluoro-3-oxohexanoate
CID 18504197
propyl 2-(methylaminooxy)acetate;hydrochloride
CID 175521623
potassium;dipropyl 2-oxobutanedioate;hydride
CID 173344043
N,N'-dicyano-N'-ethyloxamide
CID 139670351
propyl 11-cyanoundecanoate
CID 19904855
propyl 12-cyanododecanoate
CID 19904856
methane;propyl butanoate
CID 157187060

Frequently Asked Questions

What is the IUPAC name of propyl 3-[cyano(ethyl)amino]-3-sulfanylidenepropanoate?
The IUPAC name of propyl 3-[cyano(ethyl)amino]-3-sulfanylidenepropanoate (CID 87938233) is propyl 3-[cyano(ethyl)amino]-3-sulfanylidenepropanoate.
What is the SMILES notation for propyl 3-[cyano(ethyl)amino]-3-sulfanylidenepropanoate?
The canonical SMILES for propyl 3-[cyano(ethyl)amino]-3-sulfanylidenepropanoate is CCCOC(=O)CC(=S)N(C#N)CC.
What is the InChIKey of propyl 3-[cyano(ethyl)amino]-3-sulfanylidenepropanoate?
The InChIKey is KFOWWSJSXUVWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-3-5-13-9(12)6-8(14)11(4-2)7-10/h3-6H2,1-2H3.
What are the key properties of propyl 3-[cyano(ethyl)amino]-3-sulfanylidenepropanoate?
propyl 3-[cyano(ethyl)amino]-3-sulfanylidenepropanoate has a molecular weight of 214.29 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[cyano(ethyl)amino]-3-sulfanylidenepropanoate is sourced from PubChem (CID 87938233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).