4-(2-methoxyethylsulfonyl)butanenitrile

C7H13NO3S — CID 64691823

IUPAC4-(2-methoxyethylsulfonyl)butanenitrile
SMILESCOCCS(=O)(=O)CCCC#N
InChIInChI=1S/C7H13NO3S/c1-11-5-7-12(9,10)6-3-2-4-8/h2-3,5-7H2,1H3
InChIKeyDUQYTQRYSKAGER-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.35
Rot. Bonds6

About 4-(2-methoxyethylsulfonyl)butanenitrile

4-(2-methoxyethylsulfonyl)butanenitrile (PubChem CID 64691823) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 4-(2-methoxyethylsulfonyl)butanenitrile.

Molecular Properties

Compound Name4-(2-methoxyethylsulfonyl)butanenitrile
PubChem CID64691823
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name4-(2-methoxyethylsulfonyl)butanenitrile
SMILESCOCCS(=O)(=O)CCCC#N
InChIInChI=1S/C7H13NO3S/c1-11-5-7-12(9,10)6-3-2-4-8/h2-3,5-7H2,1H3
InChIKeyDUQYTQRYSKAGER-UHFFFAOYSA-N
XLogP0.35
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(2-methoxyethylsulfonyl)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylsulfonyl)butanenitrile?
The IUPAC name of 4-(2-methoxyethylsulfonyl)butanenitrile (CID 64691823) is 4-(2-methoxyethylsulfonyl)butanenitrile.
What is the SMILES notation for 4-(2-methoxyethylsulfonyl)butanenitrile?
The canonical SMILES for 4-(2-methoxyethylsulfonyl)butanenitrile is COCCS(=O)(=O)CCCC#N.
What is the InChIKey of 4-(2-methoxyethylsulfonyl)butanenitrile?
The InChIKey is DUQYTQRYSKAGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-11-5-7-12(9,10)6-3-2-4-8/h2-3,5-7H2,1H3.
What are the key properties of 4-(2-methoxyethylsulfonyl)butanenitrile?
4-(2-methoxyethylsulfonyl)butanenitrile has a molecular weight of 191.25 g/mol, XLogP of 0.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylsulfonyl)butanenitrile is sourced from PubChem (CID 64691823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).