ethane;(4Z)-3-methylidene-6-methylsulfonylhepta-4,6-dien-2-one

C11H18O3S — CID 144882451

IUPACethane;(4Z)-3-methylidene-6-methylsulfonylhepta-4,6-dien-2-one
SMILESC=C(/C=C\C(=C)S(C)(=O)=O)C(C)=O.CC
InChIInChI=1S/C9H12O3S.C2H6/c1-7(9(3)10)5-6-8(2)13(4,11)12;1-2/h5-6H,1-2H2,3-4H3;1-2H3/b6-5-;
InChIKeyBFTYZAZHURHYIH-YSMBQZINSA-N
MW230.33 g/mol
LogP2.27
Rot. Bonds4

About ethane;(4Z)-3-methylidene-6-methylsulfonylhepta-4,6-dien-2-one

ethane;(4Z)-3-methylidene-6-methylsulfonylhepta-4,6-dien-2-one (PubChem CID 144882451) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is ethane;(4Z)-3-methylidene-6-methylsulfonylhepta-4,6-dien-2-one.

Molecular Properties

Compound Nameethane;(4Z)-3-methylidene-6-methylsulfonylhepta-4,6-dien-2-one
PubChem CID144882451
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Nameethane;(4Z)-3-methylidene-6-methylsulfonylhepta-4,6-dien-2-one
SMILESC=C(/C=C\C(=C)S(C)(=O)=O)C(C)=O.CC
InChIInChI=1S/C9H12O3S.C2H6/c1-7(9(3)10)5-6-8(2)13(4,11)12;1-2/h5-6H,1-2H2,3-4H3;1-2H3/b6-5-;
InChIKeyBFTYZAZHURHYIH-YSMBQZINSA-N
XLogP2.27
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(4Z)-3-methylidene-6-methylsulfonylhepta-4,6-dien-2-one?
The IUPAC name of ethane;(4Z)-3-methylidene-6-methylsulfonylhepta-4,6-dien-2-one (CID 144882451) is ethane;(4Z)-3-methylidene-6-methylsulfonylhepta-4,6-dien-2-one.
What is the SMILES notation for ethane;(4Z)-3-methylidene-6-methylsulfonylhepta-4,6-dien-2-one?
The canonical SMILES for ethane;(4Z)-3-methylidene-6-methylsulfonylhepta-4,6-dien-2-one is C=C(/C=C\C(=C)S(C)(=O)=O)C(C)=O.CC.
What is the InChIKey of ethane;(4Z)-3-methylidene-6-methylsulfonylhepta-4,6-dien-2-one?
The InChIKey is BFTYZAZHURHYIH-YSMBQZINSA-N. The full InChI is InChI=1S/C9H12O3S.C2H6/c1-7(9(3)10)5-6-8(2)13(4,11)12;1-2/h5-6H,1-2H2,3-4H3;1-2H3/b6-5-;.
What are the key properties of ethane;(4Z)-3-methylidene-6-methylsulfonylhepta-4,6-dien-2-one?
ethane;(4Z)-3-methylidene-6-methylsulfonylhepta-4,6-dien-2-one has a molecular weight of 230.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4Z)-3-methylidene-6-methylsulfonylhepta-4,6-dien-2-one is sourced from PubChem (CID 144882451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).