1-[[(3E,5E)-hepta-1,3,5-trien-3-yl]-methylidene-oxo-λ6-sulfanyl]oxypropan-2-one

C11H16O3S — CID 157222187

IUPAC1-[[(3E,5E)-hepta-1,3,5-trien-3-yl]-methylidene-oxo-λ6-sulfanyl]oxypropan-2-one
SMILESC=C/C(=C\C=C\C)S(=C)(=O)OCC(C)=O
InChIInChI=1S/C11H16O3S/c1-5-7-8-11(6-2)15(4,13)14-9-10(3)12/h5-8H,2,4,9H2,1,3H3/b7-5+,11-8+
InChIKeyUSSMAZDYASXFAK-PAQHSLSSSA-N
MW228.31 g/mol
LogP1.87
Rot. Bonds6

About 1-[[(3E,5E)-hepta-1,3,5-trien-3-yl]-methylidene-oxo-λ6-sulfanyl]oxypropan-2-one

1-[[(3E,5E)-hepta-1,3,5-trien-3-yl]-methylidene-oxo-λ6-sulfanyl]oxypropan-2-one (PubChem CID 157222187) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 1-[[(3E,5E)-hepta-1,3,5-trien-3-yl]-methylidene-oxo-λ6-sulfanyl]oxypropan-2-one.

Molecular Properties

Compound Name1-[[(3E,5E)-hepta-1,3,5-trien-3-yl]-methylidene-oxo-λ6-sulfanyl]oxypropan-2-one
PubChem CID157222187
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name1-[[(3E,5E)-hepta-1,3,5-trien-3-yl]-methylidene-oxo-λ6-sulfanyl]oxypropan-2-one
SMILESC=C/C(=C\C=C\C)S(=C)(=O)OCC(C)=O
InChIInChI=1S/C11H16O3S/c1-5-7-8-11(6-2)15(4,13)14-9-10(3)12/h5-8H,2,4,9H2,1,3H3/b7-5+,11-8+
InChIKeyUSSMAZDYASXFAK-PAQHSLSSSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3E,5E)-hepta-1,3,5-trien-3-yl]-methylidene-oxo-λ6-sulfanyl]oxypropan-2-one?
The IUPAC name of 1-[[(3E,5E)-hepta-1,3,5-trien-3-yl]-methylidene-oxo-λ6-sulfanyl]oxypropan-2-one (CID 157222187) is 1-[[(3E,5E)-hepta-1,3,5-trien-3-yl]-methylidene-oxo-λ6-sulfanyl]oxypropan-2-one.
What is the SMILES notation for 1-[[(3E,5E)-hepta-1,3,5-trien-3-yl]-methylidene-oxo-λ6-sulfanyl]oxypropan-2-one?
The canonical SMILES for 1-[[(3E,5E)-hepta-1,3,5-trien-3-yl]-methylidene-oxo-λ6-sulfanyl]oxypropan-2-one is C=C/C(=C\C=C\C)S(=C)(=O)OCC(C)=O.
What is the InChIKey of 1-[[(3E,5E)-hepta-1,3,5-trien-3-yl]-methylidene-oxo-λ6-sulfanyl]oxypropan-2-one?
The InChIKey is USSMAZDYASXFAK-PAQHSLSSSA-N. The full InChI is InChI=1S/C11H16O3S/c1-5-7-8-11(6-2)15(4,13)14-9-10(3)12/h5-8H,2,4,9H2,1,3H3/b7-5+,11-8+.
What are the key properties of 1-[[(3E,5E)-hepta-1,3,5-trien-3-yl]-methylidene-oxo-λ6-sulfanyl]oxypropan-2-one?
1-[[(3E,5E)-hepta-1,3,5-trien-3-yl]-methylidene-oxo-λ6-sulfanyl]oxypropan-2-one has a molecular weight of 228.31 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3E,5E)-hepta-1,3,5-trien-3-yl]-methylidene-oxo-λ6-sulfanyl]oxypropan-2-one is sourced from PubChem (CID 157222187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).