[(4E,6E)-8-methoxy-2-methyl-8-sulfanylideneocta-2,4,6-trien-3-yl] acetate

C12H16O3S — CID 11637297

IUPAC[(4E,6E)-8-methoxy-2-methyl-8-sulfanylideneocta-2,4,6-trien-3-yl] acetate
SMILESCOC(=S)/C=C/C=C/C(OC(C)=O)=C(C)C
InChIInChI=1S/C12H16O3S/c1-9(2)11(15-10(3)13)7-5-6-8-12(16)14-4/h5-8H,1-4H3/b7-5+,8-6+
InChIKeyFGHSDBIBVTXVEA-KQQUZDAGSA-N
MW240.32 g/mol
LogP2.93
Rot. Bonds4

About [(4E,6E)-8-methoxy-2-methyl-8-sulfanylideneocta-2,4,6-trien-3-yl] acetate

[(4E,6E)-8-methoxy-2-methyl-8-sulfanylideneocta-2,4,6-trien-3-yl] acetate (PubChem CID 11637297) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is [(4E,6E)-8-methoxy-2-methyl-8-sulfanylideneocta-2,4,6-trien-3-yl] acetate.

Molecular Properties

Compound Name[(4E,6E)-8-methoxy-2-methyl-8-sulfanylideneocta-2,4,6-trien-3-yl] acetate
PubChem CID11637297
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name[(4E,6E)-8-methoxy-2-methyl-8-sulfanylideneocta-2,4,6-trien-3-yl] acetate
SMILESCOC(=S)/C=C/C=C/C(OC(C)=O)=C(C)C
InChIInChI=1S/C12H16O3S/c1-9(2)11(15-10(3)13)7-5-6-8-12(16)14-4/h5-8H,1-4H3/b7-5+,8-6+
InChIKeyFGHSDBIBVTXVEA-KQQUZDAGSA-N
XLogP2.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 [(4E,6E)-8-methoxy-2-methyl-8-sulfanylideneocta-2,4,6-trien-3-yl] acetate?
The IUPAC name of [(4E,6E)-8-methoxy-2-methyl-8-sulfanylideneocta-2,4,6-trien-3-yl] acetate (CID 11637297) is [(4E,6E)-8-methoxy-2-methyl-8-sulfanylideneocta-2,4,6-trien-3-yl] acetate.
What is the SMILES notation for [(4E,6E)-8-methoxy-2-methyl-8-sulfanylideneocta-2,4,6-trien-3-yl] acetate?
The canonical SMILES for [(4E,6E)-8-methoxy-2-methyl-8-sulfanylideneocta-2,4,6-trien-3-yl] acetate is COC(=S)/C=C/C=C/C(OC(C)=O)=C(C)C.
What is the InChIKey of [(4E,6E)-8-methoxy-2-methyl-8-sulfanylideneocta-2,4,6-trien-3-yl] acetate?
The InChIKey is FGHSDBIBVTXVEA-KQQUZDAGSA-N. The full InChI is InChI=1S/C12H16O3S/c1-9(2)11(15-10(3)13)7-5-6-8-12(16)14-4/h5-8H,1-4H3/b7-5+,8-6+.
What are the key properties of [(4E,6E)-8-methoxy-2-methyl-8-sulfanylideneocta-2,4,6-trien-3-yl] acetate?
[(4E,6E)-8-methoxy-2-methyl-8-sulfanylideneocta-2,4,6-trien-3-yl] acetate has a molecular weight of 240.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,6E)-8-methoxy-2-methyl-8-sulfanylideneocta-2,4,6-trien-3-yl] acetate is sourced from PubChem (CID 11637297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).