(E)-3-ethylsulfonylpent-3-en-2-one

C7H12O3S — CID 59172310

IUPAC(E)-3-ethylsulfonylpent-3-en-2-one
SMILESC/C=C(\C(C)=O)S(=O)(=O)CC
InChIInChI=1S/C7H12O3S/c1-4-7(6(3)8)11(9,10)5-2/h4H,5H2,1-3H3/b7-4+
InChIKeyOWVTVSVJFFMWAZ-QPJJXVBHSA-N
MW176.24 g/mol
LogP0.91
Rot. Bonds3

About (E)-3-ethylsulfonylpent-3-en-2-one

(E)-3-ethylsulfonylpent-3-en-2-one (PubChem CID 59172310) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is (E)-3-ethylsulfonylpent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-ethylsulfonylpent-3-en-2-one
PubChem CID59172310
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name(E)-3-ethylsulfonylpent-3-en-2-one
SMILESC/C=C(\C(C)=O)S(=O)(=O)CC
InChIInChI=1S/C7H12O3S/c1-4-7(6(3)8)11(9,10)5-2/h4H,5H2,1-3H3/b7-4+
InChIKeyOWVTVSVJFFMWAZ-QPJJXVBHSA-N
XLogP0.91
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.91
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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Related Compounds

2,5-bis(ethylsulfonyl)-3-methylhexa-2,4-dienediamide
CID 90885046
3-ethylpent-3-en-2-one
CID 54009630
cobalt;ethanesulfonic acid
CID 162463828
propane;propan-2-one;prop-1-ene
CID 160807834
(E)-3-ethylsulfonyl-2-methylpent-2-enoic acid
CID 87484612
silver;(Z)-2-sulfobut-2-enoic acid
CID 54611580
(Z)-3-methylpent-3-en-2-one;pentane
CID 54554891
acetaldehyde;1-aminopropan-2-one;ethane;propane
CID 156809732
propane;propan-2-one
CID 90822370
butane-2,3-dione;methylsulfonylsulfonylmethane
CID 158437729
butane-2,3-dione;butan-2-one
CID 158086231
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one
CID 101043004

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethylsulfonylpent-3-en-2-one?
The IUPAC name of (E)-3-ethylsulfonylpent-3-en-2-one (CID 59172310) is (E)-3-ethylsulfonylpent-3-en-2-one.
What is the SMILES notation for (E)-3-ethylsulfonylpent-3-en-2-one?
The canonical SMILES for (E)-3-ethylsulfonylpent-3-en-2-one is C/C=C(\C(C)=O)S(=O)(=O)CC.
What is the InChIKey of (E)-3-ethylsulfonylpent-3-en-2-one?
The InChIKey is OWVTVSVJFFMWAZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H12O3S/c1-4-7(6(3)8)11(9,10)5-2/h4H,5H2,1-3H3/b7-4+.
What are the key properties of (E)-3-ethylsulfonylpent-3-en-2-one?
(E)-3-ethylsulfonylpent-3-en-2-one has a molecular weight of 176.24 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethylsulfonylpent-3-en-2-one is sourced from PubChem (CID 59172310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).