(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-ol

C25H26O2S — CID 11003664

IUPAC(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-ol
SMILESCOCCCCC#C/C(=C\c1ccccc1)C(O)C#CCSc1ccccc1
InChIInChI=1S/C25H26O2S/c1-27-19-11-3-2-8-15-23(21-22-13-6-4-7-14-22)25(26)18-12-20-28-24-16-9-5-10-17-24/h4-7,9-10,13-14,16-17,21,25-26H,2-3,11,19-20H2,1H3/b23-21+
InChIKeyFMFAICBTLKQDIK-XTQSDGFTSA-N
MW390.55 g/mol
LogP5.05
Rot. Bonds8

About (5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-ol

(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-ol (PubChem CID 11003664) has the molecular formula C25H26O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is (5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-ol.

Molecular Properties

Compound Name(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-ol
PubChem CID11003664
Molecular FormulaC25H26O2S
Molecular Weight390.55 g/mol
Exact Mass390.17
IUPAC Name(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-ol
SMILESCOCCCCC#C/C(=C\c1ccccc1)C(O)C#CCSc1ccccc1
InChIInChI=1S/C25H26O2S/c1-27-19-11-3-2-8-15-23(21-22-13-6-4-7-14-22)25(26)18-12-20-28-24-16-9-5-10-17-24/h4-7,9-10,13-14,16-17,21,25-26H,2-3,11,19-20H2,1H3/b23-21+
InChIKeyFMFAICBTLKQDIK-XTQSDGFTSA-N
XLogP5.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-Phenyl-2-phenylsulfanylpropan-1-ol
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(Z)-1-phenyl-4-phenylsulfanylpentadec-4-en-3-ol
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Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-ol?
The IUPAC name of (5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-ol (CID 11003664) is (5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-ol.
What is the SMILES notation for (5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-ol?
The canonical SMILES for (5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-ol is COCCCCC#C/C(=C\c1ccccc1)C(O)C#CCSc1ccccc1.
What is the InChIKey of (5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-ol?
The InChIKey is FMFAICBTLKQDIK-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H26O2S/c1-27-19-11-3-2-8-15-23(21-22-13-6-4-7-14-22)25(26)18-12-20-28-24-16-9-5-10-17-24/h4-7,9-10,13-14,16-17,21,25-26H,2-3,11,19-20H2,1H3/b23-21+.
What are the key properties of (5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-ol?
(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-ol has a molecular weight of 390.55 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-ol is sourced from PubChem (CID 11003664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).