methyl 2-(3-methylbut-3-enylsulfonyl)acetate

C8H14O4S — CID 11206534

IUPACmethyl 2-(3-methylbut-3-enylsulfonyl)acetate
SMILESC=C(C)CCS(=O)(=O)CC(=O)OC
InChIInChI=1S/C8H14O4S/c1-7(2)4-5-13(10,11)6-8(9)12-3/h1,4-6H2,2-3H3
InChIKeyATVBWZAZWIEFNH-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.54
Rot. Bonds5

About methyl 2-(3-methylbut-3-enylsulfonyl)acetate

methyl 2-(3-methylbut-3-enylsulfonyl)acetate (PubChem CID 11206534) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is methyl 2-(3-methylbut-3-enylsulfonyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-methylbut-3-enylsulfonyl)acetate
PubChem CID11206534
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Namemethyl 2-(3-methylbut-3-enylsulfonyl)acetate
SMILESC=C(C)CCS(=O)(=O)CC(=O)OC
InChIInChI=1S/C8H14O4S/c1-7(2)4-5-13(10,11)6-8(9)12-3/h1,4-6H2,2-3H3
InChIKeyATVBWZAZWIEFNH-UHFFFAOYSA-N
XLogP0.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylbut-3-enylsulfonyl)acetate?
The IUPAC name of methyl 2-(3-methylbut-3-enylsulfonyl)acetate (CID 11206534) is methyl 2-(3-methylbut-3-enylsulfonyl)acetate.
What is the SMILES notation for methyl 2-(3-methylbut-3-enylsulfonyl)acetate?
The canonical SMILES for methyl 2-(3-methylbut-3-enylsulfonyl)acetate is C=C(C)CCS(=O)(=O)CC(=O)OC.
What is the InChIKey of methyl 2-(3-methylbut-3-enylsulfonyl)acetate?
The InChIKey is ATVBWZAZWIEFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-7(2)4-5-13(10,11)6-8(9)12-3/h1,4-6H2,2-3H3.
What are the key properties of methyl 2-(3-methylbut-3-enylsulfonyl)acetate?
methyl 2-(3-methylbut-3-enylsulfonyl)acetate has a molecular weight of 206.26 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylbut-3-enylsulfonyl)acetate is sourced from PubChem (CID 11206534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).