2-tert-butylsulfonyl-3-ethoxyprop-2-enenitrile

C9H15NO3S — CID 3363128

IUPAC2-tert-butylsulfonyl-3-ethoxyprop-2-enenitrile
SMILESCCOC=C(C#N)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C9H15NO3S/c1-5-13-7-8(6-10)14(11,12)9(2,3)4/h7H,5H2,1-4H3
InChIKeyUEZQDEIGENVNHG-UHFFFAOYSA-N
MW217.29 g/mol
LogP1.60
Rot. Bonds3

About 2-tert-butylsulfonyl-3-ethoxyprop-2-enenitrile

2-tert-butylsulfonyl-3-ethoxyprop-2-enenitrile (PubChem CID 3363128) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 2-tert-butylsulfonyl-3-ethoxyprop-2-enenitrile.

Molecular Properties

Compound Name2-tert-butylsulfonyl-3-ethoxyprop-2-enenitrile
PubChem CID3363128
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name2-tert-butylsulfonyl-3-ethoxyprop-2-enenitrile
SMILESCCOC=C(C#N)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C9H15NO3S/c1-5-13-7-8(6-10)14(11,12)9(2,3)4/h7H,5H2,1-4H3
InChIKeyUEZQDEIGENVNHG-UHFFFAOYSA-N
XLogP1.60
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-tert-butylsulfonyl-3-ethoxyprop-2-enenitrile 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 2-tert-butylsulfonyl-3-ethoxyprop-2-enenitrile?
The IUPAC name of 2-tert-butylsulfonyl-3-ethoxyprop-2-enenitrile (CID 3363128) is 2-tert-butylsulfonyl-3-ethoxyprop-2-enenitrile.
What is the SMILES notation for 2-tert-butylsulfonyl-3-ethoxyprop-2-enenitrile?
The canonical SMILES for 2-tert-butylsulfonyl-3-ethoxyprop-2-enenitrile is CCOC=C(C#N)S(=O)(=O)C(C)(C)C.
What is the InChIKey of 2-tert-butylsulfonyl-3-ethoxyprop-2-enenitrile?
The InChIKey is UEZQDEIGENVNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-5-13-7-8(6-10)14(11,12)9(2,3)4/h7H,5H2,1-4H3.
What are the key properties of 2-tert-butylsulfonyl-3-ethoxyprop-2-enenitrile?
2-tert-butylsulfonyl-3-ethoxyprop-2-enenitrile has a molecular weight of 217.29 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonyl-3-ethoxyprop-2-enenitrile is sourced from PubChem (CID 3363128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).