2-[2-(2-ethoxyethoxy)ethylsulfonyl]acetonitrile

C8H15NO4S — CID 87616943

IUPAC2-[2-(2-ethoxyethoxy)ethylsulfonyl]acetonitrile
SMILESCCOCCOCCS(=O)(=O)CC#N
InChIInChI=1S/C8H15NO4S/c1-2-12-4-5-13-6-8-14(10,11)7-3-9/h2,4-8H2,1H3
InChIKeyXQUIUFXYIHSEDU-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.02
Rot. Bonds8

About 2-[2-(2-ethoxyethoxy)ethylsulfonyl]acetonitrile

2-[2-(2-ethoxyethoxy)ethylsulfonyl]acetonitrile (PubChem CID 87616943) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-[2-(2-ethoxyethoxy)ethylsulfonyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(2-ethoxyethoxy)ethylsulfonyl]acetonitrile
PubChem CID87616943
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name2-[2-(2-ethoxyethoxy)ethylsulfonyl]acetonitrile
SMILESCCOCCOCCS(=O)(=O)CC#N
InChIInChI=1S/C8H15NO4S/c1-2-12-4-5-13-6-8-14(10,11)7-3-9/h2,4-8H2,1H3
InChIKeyXQUIUFXYIHSEDU-UHFFFAOYSA-N
XLogP-0.02
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.02
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-[2-(2-ethoxyethoxy)ethylsulfonyl]acetonitrile?
The IUPAC name of 2-[2-(2-ethoxyethoxy)ethylsulfonyl]acetonitrile (CID 87616943) is 2-[2-(2-ethoxyethoxy)ethylsulfonyl]acetonitrile.
What is the SMILES notation for 2-[2-(2-ethoxyethoxy)ethylsulfonyl]acetonitrile?
The canonical SMILES for 2-[2-(2-ethoxyethoxy)ethylsulfonyl]acetonitrile is CCOCCOCCS(=O)(=O)CC#N.
What is the InChIKey of 2-[2-(2-ethoxyethoxy)ethylsulfonyl]acetonitrile?
The InChIKey is XQUIUFXYIHSEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-2-12-4-5-13-6-8-14(10,11)7-3-9/h2,4-8H2,1H3.
What are the key properties of 2-[2-(2-ethoxyethoxy)ethylsulfonyl]acetonitrile?
2-[2-(2-ethoxyethoxy)ethylsulfonyl]acetonitrile has a molecular weight of 221.28 g/mol, XLogP of -0.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethoxyethoxy)ethylsulfonyl]acetonitrile is sourced from PubChem (CID 87616943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).