2-ethoxyethyl 2-(3-cyanopropylsulfanyl)acetate

C10H17NO3S — CID 82531306

IUPAC2-ethoxyethyl 2-(3-cyanopropylsulfanyl)acetate
SMILESCCOCCOC(=O)CSCCCC#N
InChIInChI=1S/C10H17NO3S/c1-2-13-6-7-14-10(12)9-15-8-4-3-5-11/h2-4,6-9H2,1H3
InChIKeyRZNKZJBQEBKGSG-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.60
Rot. Bonds9

About 2-ethoxyethyl 2-(3-cyanopropylsulfanyl)acetate

2-ethoxyethyl 2-(3-cyanopropylsulfanyl)acetate (PubChem CID 82531306) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-ethoxyethyl 2-(3-cyanopropylsulfanyl)acetate.

Molecular Properties

Compound Name2-ethoxyethyl 2-(3-cyanopropylsulfanyl)acetate
PubChem CID82531306
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name2-ethoxyethyl 2-(3-cyanopropylsulfanyl)acetate
SMILESCCOCCOC(=O)CSCCCC#N
InChIInChI=1S/C10H17NO3S/c1-2-13-6-7-14-10(12)9-15-8-4-3-5-11/h2-4,6-9H2,1H3
InChIKeyRZNKZJBQEBKGSG-UHFFFAOYSA-N
XLogP1.60
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.60
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 2-ethoxyethyl 2-(3-cyanopropylsulfanyl)acetate?
The IUPAC name of 2-ethoxyethyl 2-(3-cyanopropylsulfanyl)acetate (CID 82531306) is 2-ethoxyethyl 2-(3-cyanopropylsulfanyl)acetate.
What is the SMILES notation for 2-ethoxyethyl 2-(3-cyanopropylsulfanyl)acetate?
The canonical SMILES for 2-ethoxyethyl 2-(3-cyanopropylsulfanyl)acetate is CCOCCOC(=O)CSCCCC#N.
What is the InChIKey of 2-ethoxyethyl 2-(3-cyanopropylsulfanyl)acetate?
The InChIKey is RZNKZJBQEBKGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-2-13-6-7-14-10(12)9-15-8-4-3-5-11/h2-4,6-9H2,1H3.
What are the key properties of 2-ethoxyethyl 2-(3-cyanopropylsulfanyl)acetate?
2-ethoxyethyl 2-(3-cyanopropylsulfanyl)acetate has a molecular weight of 231.32 g/mol, XLogP of 1.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-(3-cyanopropylsulfanyl)acetate is sourced from PubChem (CID 82531306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).