(E)-1-methylsulfonylnon-5-en-4-one

C10H18O3S — CID 121306895

IUPAC(E)-1-methylsulfonylnon-5-en-4-one
SMILESCCC/C=C/C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C10H18O3S/c1-3-4-5-7-10(11)8-6-9-14(2,12)13/h5,7H,3-4,6,8-9H2,1-2H3/b7-5+
InChIKeyGHANHSOAFXDKEL-FNORWQNLSA-N
MW218.32 g/mol
LogP1.74
Rot. Bonds7

About (E)-1-methylsulfonylnon-5-en-4-one

(E)-1-methylsulfonylnon-5-en-4-one (PubChem CID 121306895) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is (E)-1-methylsulfonylnon-5-en-4-one.

Molecular Properties

Compound Name(E)-1-methylsulfonylnon-5-en-4-one
PubChem CID121306895
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name(E)-1-methylsulfonylnon-5-en-4-one
SMILESCCC/C=C/C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C10H18O3S/c1-3-4-5-7-10(11)8-6-9-14(2,12)13/h5,7H,3-4,6,8-9H2,1-2H3/b7-5+
InChIKeyGHANHSOAFXDKEL-FNORWQNLSA-N
XLogP1.74
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.74
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)-1-methylsulfonylnon-5-en-4-one?
The IUPAC name of (E)-1-methylsulfonylnon-5-en-4-one (CID 121306895) is (E)-1-methylsulfonylnon-5-en-4-one.
What is the SMILES notation for (E)-1-methylsulfonylnon-5-en-4-one?
The canonical SMILES for (E)-1-methylsulfonylnon-5-en-4-one is CCC/C=C/C(=O)CCCS(C)(=O)=O.
What is the InChIKey of (E)-1-methylsulfonylnon-5-en-4-one?
The InChIKey is GHANHSOAFXDKEL-FNORWQNLSA-N. The full InChI is InChI=1S/C10H18O3S/c1-3-4-5-7-10(11)8-6-9-14(2,12)13/h5,7H,3-4,6,8-9H2,1-2H3/b7-5+.
What are the key properties of (E)-1-methylsulfonylnon-5-en-4-one?
(E)-1-methylsulfonylnon-5-en-4-one has a molecular weight of 218.32 g/mol, XLogP of 1.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methylsulfonylnon-5-en-4-one is sourced from PubChem (CID 121306895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).