2-ethylsulfonylbut-2-ene;4-methylhex-4-en-3-one

C13H24O3S — CID 160986291

IUPAC2-ethylsulfonylbut-2-ene;4-methylhex-4-en-3-one
SMILESCC=C(C)C(=O)CC.CC=C(C)S(=O)(=O)CC
InChIInChI=1S/C7H12O.C6H12O2S/c1-4-6(3)7(8)5-2;1-4-6(3)9(7,8)5-2/h4H,5H2,1-3H3;4H,5H2,1-3H3
InChIKeyTUAFDKXHBRSDAH-UHFFFAOYSA-N
MW260.40 g/mol
LogP3.28
Rot. Bonds4

About 2-ethylsulfonylbut-2-ene;4-methylhex-4-en-3-one

2-ethylsulfonylbut-2-ene;4-methylhex-4-en-3-one (PubChem CID 160986291) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is 2-ethylsulfonylbut-2-ene;4-methylhex-4-en-3-one.

Molecular Properties

Compound Name2-ethylsulfonylbut-2-ene;4-methylhex-4-en-3-one
PubChem CID160986291
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name2-ethylsulfonylbut-2-ene;4-methylhex-4-en-3-one
SMILESCC=C(C)C(=O)CC.CC=C(C)S(=O)(=O)CC
InChIInChI=1S/C7H12O.C6H12O2S/c1-4-6(3)7(8)5-2;1-4-6(3)9(7,8)5-2/h4H,5H2,1-3H3;4H,5H2,1-3H3
InChIKeyTUAFDKXHBRSDAH-UHFFFAOYSA-N
XLogP3.28
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.28
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 2-ethylsulfonylbut-2-ene;4-methylhex-4-en-3-one?
The IUPAC name of 2-ethylsulfonylbut-2-ene;4-methylhex-4-en-3-one (CID 160986291) is 2-ethylsulfonylbut-2-ene;4-methylhex-4-en-3-one.
What is the SMILES notation for 2-ethylsulfonylbut-2-ene;4-methylhex-4-en-3-one?
The canonical SMILES for 2-ethylsulfonylbut-2-ene;4-methylhex-4-en-3-one is CC=C(C)C(=O)CC.CC=C(C)S(=O)(=O)CC.
What is the InChIKey of 2-ethylsulfonylbut-2-ene;4-methylhex-4-en-3-one?
The InChIKey is TUAFDKXHBRSDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O.C6H12O2S/c1-4-6(3)7(8)5-2;1-4-6(3)9(7,8)5-2/h4H,5H2,1-3H3;4H,5H2,1-3H3.
What are the key properties of 2-ethylsulfonylbut-2-ene;4-methylhex-4-en-3-one?
2-ethylsulfonylbut-2-ene;4-methylhex-4-en-3-one has a molecular weight of 260.40 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonylbut-2-ene;4-methylhex-4-en-3-one is sourced from PubChem (CID 160986291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).