(E)-4-tert-butylsulfonylbut-3-en-2-one

C8H14O3S — CID 14224803

IUPAC(E)-4-tert-butylsulfonylbut-3-en-2-one
SMILESCC(=O)/C=C/S(=O)(=O)C(C)(C)C
InChIInChI=1S/C8H14O3S/c1-7(9)5-6-12(10,11)8(2,3)4/h5-6H,1-4H3/b6-5+
InChIKeyJZLBERJNERKPBX-AATRIKPKSA-N
MW190.26 g/mol
LogP1.30
Rot. Bonds2

About (E)-4-tert-butylsulfonylbut-3-en-2-one

(E)-4-tert-butylsulfonylbut-3-en-2-one (PubChem CID 14224803) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is (E)-4-tert-butylsulfonylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-tert-butylsulfonylbut-3-en-2-one
PubChem CID14224803
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name(E)-4-tert-butylsulfonylbut-3-en-2-one
SMILESCC(=O)/C=C/S(=O)(=O)C(C)(C)C
InChIInChI=1S/C8H14O3S/c1-7(9)5-6-12(10,11)8(2,3)4/h5-6H,1-4H3/b6-5+
InChIKeyJZLBERJNERKPBX-AATRIKPKSA-N
XLogP1.30
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-tert-butylsulfonylbut-3-en-2-one?
The IUPAC name of (E)-4-tert-butylsulfonylbut-3-en-2-one (CID 14224803) is (E)-4-tert-butylsulfonylbut-3-en-2-one.
What is the SMILES notation for (E)-4-tert-butylsulfonylbut-3-en-2-one?
The canonical SMILES for (E)-4-tert-butylsulfonylbut-3-en-2-one is CC(=O)/C=C/S(=O)(=O)C(C)(C)C.
What is the InChIKey of (E)-4-tert-butylsulfonylbut-3-en-2-one?
The InChIKey is JZLBERJNERKPBX-AATRIKPKSA-N. The full InChI is InChI=1S/C8H14O3S/c1-7(9)5-6-12(10,11)8(2,3)4/h5-6H,1-4H3/b6-5+.
What are the key properties of (E)-4-tert-butylsulfonylbut-3-en-2-one?
(E)-4-tert-butylsulfonylbut-3-en-2-one has a molecular weight of 190.26 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-tert-butylsulfonylbut-3-en-2-one is sourced from PubChem (CID 14224803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).