(4E)-10-methoxy-1-phenyl-4-[[2-(sulfanylmethyl)phenyl]methylidene]deca-1,5-diyn-3-ol

C25H26O2S — CID 10883666

IUPAC(4E)-10-methoxy-1-phenyl-4-[[2-(sulfanylmethyl)phenyl]methylidene]deca-1,5-diyn-3-ol
SMILESCOCCCCC#C/C(=C\c1ccccc1CS)C(O)C#Cc1ccccc1
InChIInChI=1S/C25H26O2S/c1-27-18-10-3-2-7-14-23(19-22-13-8-9-15-24(22)20-28)25(26)17-16-21-11-5-4-6-12-21/h4-6,8-9,11-13,15,19,25-26,28H,2-3,10,18,20H2,1H3/b23-19+
InChIKeyQFWUSXFUGDATEX-FCDQGJHFSA-N
MW390.55 g/mol
LogP4.73
Rot. Bonds7

About (4E)-10-methoxy-1-phenyl-4-[[2-(sulfanylmethyl)phenyl]methylidene]deca-1,5-diyn-3-ol

(4E)-10-methoxy-1-phenyl-4-[[2-(sulfanylmethyl)phenyl]methylidene]deca-1,5-diyn-3-ol (PubChem CID 10883666) has the molecular formula C25H26O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is (4E)-10-methoxy-1-phenyl-4-[[2-(sulfanylmethyl)phenyl]methylidene]deca-1,5-diyn-3-ol.

Molecular Properties

Compound Name(4E)-10-methoxy-1-phenyl-4-[[2-(sulfanylmethyl)phenyl]methylidene]deca-1,5-diyn-3-ol
PubChem CID10883666
Molecular FormulaC25H26O2S
Molecular Weight390.55 g/mol
Exact Mass390.17
IUPAC Name(4E)-10-methoxy-1-phenyl-4-[[2-(sulfanylmethyl)phenyl]methylidene]deca-1,5-diyn-3-ol
SMILESCOCCCCC#C/C(=C\c1ccccc1CS)C(O)C#Cc1ccccc1
InChIInChI=1S/C25H26O2S/c1-27-18-10-3-2-7-14-23(19-22-13-8-9-15-24(22)20-28)25(26)17-16-21-11-5-4-6-12-21/h4-6,8-9,11-13,15,19,25-26,28H,2-3,10,18,20H2,1H3/b23-19+
InChIKeyQFWUSXFUGDATEX-FCDQGJHFSA-N
XLogP4.73
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-10-methoxy-1-phenyl-4-[[2-(sulfanylmethyl)phenyl]methylidene]deca-1,5-diyn-3-ol?
The IUPAC name of (4E)-10-methoxy-1-phenyl-4-[[2-(sulfanylmethyl)phenyl]methylidene]deca-1,5-diyn-3-ol (CID 10883666) is (4E)-10-methoxy-1-phenyl-4-[[2-(sulfanylmethyl)phenyl]methylidene]deca-1,5-diyn-3-ol.
What is the SMILES notation for (4E)-10-methoxy-1-phenyl-4-[[2-(sulfanylmethyl)phenyl]methylidene]deca-1,5-diyn-3-ol?
The canonical SMILES for (4E)-10-methoxy-1-phenyl-4-[[2-(sulfanylmethyl)phenyl]methylidene]deca-1,5-diyn-3-ol is COCCCCC#C/C(=C\c1ccccc1CS)C(O)C#Cc1ccccc1.
What is the InChIKey of (4E)-10-methoxy-1-phenyl-4-[[2-(sulfanylmethyl)phenyl]methylidene]deca-1,5-diyn-3-ol?
The InChIKey is QFWUSXFUGDATEX-FCDQGJHFSA-N. The full InChI is InChI=1S/C25H26O2S/c1-27-18-10-3-2-7-14-23(19-22-13-8-9-15-24(22)20-28)25(26)17-16-21-11-5-4-6-12-21/h4-6,8-9,11-13,15,19,25-26,28H,2-3,10,18,20H2,1H3/b23-19+.
What are the key properties of (4E)-10-methoxy-1-phenyl-4-[[2-(sulfanylmethyl)phenyl]methylidene]deca-1,5-diyn-3-ol?
(4E)-10-methoxy-1-phenyl-4-[[2-(sulfanylmethyl)phenyl]methylidene]deca-1,5-diyn-3-ol has a molecular weight of 390.55 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-10-methoxy-1-phenyl-4-[[2-(sulfanylmethyl)phenyl]methylidene]deca-1,5-diyn-3-ol is sourced from PubChem (CID 10883666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).