ethyl 2-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfanylacetate

C11H18N2O3S — CID 43618381

IUPACethyl 2-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfanylacetate
SMILESCCOC(=O)CSCCC(=O)N(C)CCC#N
InChIInChI=1S/C11H18N2O3S/c1-3-16-11(15)9-17-8-5-10(14)13(2)7-4-6-12/h3-5,7-9H2,1-2H3
InChIKeyRUACNGKCIBNQCB-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.04
Rot. Bonds8

About ethyl 2-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfanylacetate

ethyl 2-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfanylacetate (PubChem CID 43618381) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is ethyl 2-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfanylacetate
PubChem CID43618381
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Nameethyl 2-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfanylacetate
SMILESCCOC(=O)CSCCC(=O)N(C)CCC#N
InChIInChI=1S/C11H18N2O3S/c1-3-16-11(15)9-17-8-5-10(14)13(2)7-4-6-12/h3-5,7-9H2,1-2H3
InChIKeyRUACNGKCIBNQCB-UHFFFAOYSA-N
XLogP1.04
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 2-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfanylacetate?
The IUPAC name of ethyl 2-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfanylacetate (CID 43618381) is ethyl 2-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfanylacetate is CCOC(=O)CSCCC(=O)N(C)CCC#N.
What is the InChIKey of ethyl 2-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfanylacetate?
The InChIKey is RUACNGKCIBNQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-3-16-11(15)9-17-8-5-10(14)13(2)7-4-6-12/h3-5,7-9H2,1-2H3.
What are the key properties of ethyl 2-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfanylacetate?
ethyl 2-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfanylacetate has a molecular weight of 258.34 g/mol, XLogP of 1.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfanylacetate is sourced from PubChem (CID 43618381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).