[(5E)-5-[[2-(acetylsulfanylmethyl)phenyl]methylidene]-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] acetate

C30H32O4S2 — CID 11005844

IUPAC[(5E)-5-[[2-(acetylsulfanylmethyl)phenyl]methylidene]-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] acetate
SMILESCOCCCCC#C/C(=C\c1ccccc1CSC(C)=O)C(C#CCSc1ccccc1)OC(C)=O
InChIInChI=1S/C30H32O4S2/c1-24(31)34-30(19-13-21-35-29-17-8-6-9-18-29)27(15-7-4-5-12-20-33-3)22-26-14-10-11-16-28(26)23-36-25(2)32/h6,8-11,14,16-18,22,30H,4-5,12,20-21,23H2,1-3H3/b27-22+
InChIKeyYWSVTNVYODOUFP-HPNDGRJYSA-N
MW520.72 g/mol
LogP6.40
Rot. Bonds11

About [(5E)-5-[[2-(acetylsulfanylmethyl)phenyl]methylidene]-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] acetate

[(5E)-5-[[2-(acetylsulfanylmethyl)phenyl]methylidene]-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] acetate (PubChem CID 11005844) has the molecular formula C30H32O4S2 and a molecular weight of 520.72 g/mol. Its IUPAC name is [(5E)-5-[[2-(acetylsulfanylmethyl)phenyl]methylidene]-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] acetate.

Molecular Properties

Compound Name[(5E)-5-[[2-(acetylsulfanylmethyl)phenyl]methylidene]-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] acetate
PubChem CID11005844
Molecular FormulaC30H32O4S2
Molecular Weight520.72 g/mol
Exact Mass520.17
IUPAC Name[(5E)-5-[[2-(acetylsulfanylmethyl)phenyl]methylidene]-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] acetate
SMILESCOCCCCC#C/C(=C\c1ccccc1CSC(C)=O)C(C#CCSc1ccccc1)OC(C)=O
InChIInChI=1S/C30H32O4S2/c1-24(31)34-30(19-13-21-35-29-17-8-6-9-18-29)27(15-7-4-5-12-20-33-3)22-26-14-10-11-16-28(26)23-36-25(2)32/h6,8-11,14,16-18,22,30H,4-5,12,20-21,23H2,1-3H3/b27-22+
InChIKeyYWSVTNVYODOUFP-HPNDGRJYSA-N
XLogP6.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(5E)-5-[[2-(acetylsulfanylmethyl)phenyl]methylidene]-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] acetate with MolForge

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Related Compounds

[(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] benzoate
CID 11145452
[(5E)-5-benzylidene-4,11-dimethoxyundeca-2,6-diynyl]sulfanylbenzene
CID 15891796
[(2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-ynyl] acetate
CID 100960434
[(5E)-5-benzylidene-4-ethoxy-11-methoxyundeca-2,6-diynyl]sulfanylbenzene
CID 15891797
(2E)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol
CID 15891794
(4E)-10-methoxy-1-phenyl-4-[[2-(sulfanylmethyl)phenyl]methylidene]deca-1,5-diyn-3-ol
CID 10883666
(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
CID 54446196
[(1R)-2-methoxy-1-phenylethyl] acetate
CID 101055201
2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid
CID 173376695
[4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate
CID 102498082
10-methoxydec-2-ynoic acid
CID 134919071
3-[2-(methoxymethyl)phenyl]-2-methylprop-2-enoic acid
CID 79725443

Frequently Asked Questions

What is the IUPAC name of [(5E)-5-[[2-(acetylsulfanylmethyl)phenyl]methylidene]-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] acetate?
The IUPAC name of [(5E)-5-[[2-(acetylsulfanylmethyl)phenyl]methylidene]-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] acetate (CID 11005844) is [(5E)-5-[[2-(acetylsulfanylmethyl)phenyl]methylidene]-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] acetate.
What is the SMILES notation for [(5E)-5-[[2-(acetylsulfanylmethyl)phenyl]methylidene]-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] acetate?
The canonical SMILES for [(5E)-5-[[2-(acetylsulfanylmethyl)phenyl]methylidene]-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] acetate is COCCCCC#C/C(=C\c1ccccc1CSC(C)=O)C(C#CCSc1ccccc1)OC(C)=O.
What is the InChIKey of [(5E)-5-[[2-(acetylsulfanylmethyl)phenyl]methylidene]-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] acetate?
The InChIKey is YWSVTNVYODOUFP-HPNDGRJYSA-N. The full InChI is InChI=1S/C30H32O4S2/c1-24(31)34-30(19-13-21-35-29-17-8-6-9-18-29)27(15-7-4-5-12-20-33-3)22-26-14-10-11-16-28(26)23-36-25(2)32/h6,8-11,14,16-18,22,30H,4-5,12,20-21,23H2,1-3H3/b27-22+.
What are the key properties of [(5E)-5-[[2-(acetylsulfanylmethyl)phenyl]methylidene]-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] acetate?
[(5E)-5-[[2-(acetylsulfanylmethyl)phenyl]methylidene]-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] acetate has a molecular weight of 520.72 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-5-[[2-(acetylsulfanylmethyl)phenyl]methylidene]-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] acetate is sourced from PubChem (CID 11005844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).