ethyl 2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-enoate

C12H22O4S — CID 106727890

IUPACethyl 2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-enoate
SMILESC=CC(C)(CCS(=O)(=O)C(C)C)C(=O)OCC
InChIInChI=1S/C12H22O4S/c1-6-12(5,11(13)16-7-2)8-9-17(14,15)10(3)4/h6,10H,1,7-9H2,2-5H3
InChIKeyNBUCFVNBNNCONY-UHFFFAOYSA-N
MW262.37 g/mol
LogP1.96
Rot. Bonds7

About ethyl 2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-enoate

ethyl 2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-enoate (PubChem CID 106727890) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is ethyl 2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-enoate
PubChem CID106727890
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Nameethyl 2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-enoate
SMILESC=CC(C)(CCS(=O)(=O)C(C)C)C(=O)OCC
InChIInChI=1S/C12H22O4S/c1-6-12(5,11(13)16-7-2)8-9-17(14,15)10(3)4/h6,10H,1,7-9H2,2-5H3
InChIKeyNBUCFVNBNNCONY-UHFFFAOYSA-N
XLogP1.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-enoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-ethenyl-2,5,5-trimethylhexanoate
CID 102638995
ethyl 2-(2-fluoroethyl)-2-methylbut-3-enoate
CID 102639291
ethyl 2-ethenyl-2-methylnon-8-enoate
CID 107007961
ethyl 2-ethenyl-4-ethyl-2-methyloctanoate
CID 102638961
N-ethyl-2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-en-1-amine
CID 106730434
ethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate
CID 102639297
pentyl 2-ethenyl-2-methylheptanoate
CID 87812089
ethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]-2-methylbut-3-enoate
CID 102639223
ethyl 2-acetyl-2-but-3-en-2-yl-3-methylpent-4-enoate
CID 21490480
ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoate
CID 102639370
2-methyl-2-(2-propan-2-ylsulfonylethyl)pentan-1-amine
CID 106729782
2-ethyl-2-methyl-4-propan-2-ylsulfonylbutan-1-amine
CID 106729796

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-enoate?
The IUPAC name of ethyl 2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-enoate (CID 106727890) is ethyl 2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-enoate.
What is the SMILES notation for ethyl 2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-enoate?
The canonical SMILES for ethyl 2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-enoate is C=CC(C)(CCS(=O)(=O)C(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-enoate?
The InChIKey is NBUCFVNBNNCONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-6-12(5,11(13)16-7-2)8-9-17(14,15)10(3)4/h6,10H,1,7-9H2,2-5H3.
What are the key properties of ethyl 2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-enoate?
ethyl 2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-enoate has a molecular weight of 262.37 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-enoate is sourced from PubChem (CID 106727890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).