[(2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-ynyl] acetate

C27H28O3S — CID 100960434

IUPAC[(2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-ynyl] acetate
SMILESCOCCCCC#C/C(=C/C#CCSc1ccccc1)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C27H28O3S/c1-23(28)30-27(24-16-8-5-9-17-24)25(15-7-3-4-13-21-29-2)18-12-14-22-31-26-19-10-6-11-20-26/h5-6,8-11,16-20,27H,3-4,13,21-22H2,1-2H3/b25-18-
InChIKeyVECIRZUIDYFLFZ-BWAHOGKJSA-N
MW432.59 g/mol
LogP5.83
Rot. Bonds9

About [(2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-ynyl] acetate

[(2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-ynyl] acetate (PubChem CID 100960434) has the molecular formula C27H28O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is [(2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-ynyl] acetate.

Molecular Properties

Compound Name[(2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-ynyl] acetate
PubChem CID100960434
Molecular FormulaC27H28O3S
Molecular Weight432.59 g/mol
Exact Mass432.18
IUPAC Name[(2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-ynyl] acetate
SMILESCOCCCCC#C/C(=C/C#CCSc1ccccc1)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C27H28O3S/c1-23(28)30-27(24-16-8-5-9-17-24)25(15-7-3-4-13-21-29-2)18-12-14-22-31-26-19-10-6-11-20-26/h5-6,8-11,16-20,27H,3-4,13,21-22H2,1-2H3/b25-18-
InChIKeyVECIRZUIDYFLFZ-BWAHOGKJSA-N
XLogP5.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-ynyl] acetate?
The IUPAC name of [(2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-ynyl] acetate (CID 100960434) is [(2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-ynyl] acetate.
What is the SMILES notation for [(2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-ynyl] acetate?
The canonical SMILES for [(2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-ynyl] acetate is COCCCCC#C/C(=C/C#CCSc1ccccc1)C(OC(C)=O)c1ccccc1.
What is the InChIKey of [(2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-ynyl] acetate?
The InChIKey is VECIRZUIDYFLFZ-BWAHOGKJSA-N. The full InChI is InChI=1S/C27H28O3S/c1-23(28)30-27(24-16-8-5-9-17-24)25(15-7-3-4-13-21-29-2)18-12-14-22-31-26-19-10-6-11-20-26/h5-6,8-11,16-20,27H,3-4,13,21-22H2,1-2H3/b25-18-.
What are the key properties of [(2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-ynyl] acetate?
[(2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-ynyl] acetate has a molecular weight of 432.59 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-ynyl] acetate is sourced from PubChem (CID 100960434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).