1-[dimethyl(phenyl)silyl]-4,8-dimethyl-3-phenylsulfanylnon-1-yn-5-ol

C25H34OSSi — CID 10645271

IUPAC1-[dimethyl(phenyl)silyl]-4,8-dimethyl-3-phenylsulfanylnon-1-yn-5-ol
SMILESCC(C)CCC(O)C(C)C(C#C[Si](C)(C)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C25H34OSSi/c1-20(2)16-17-24(26)21(3)25(27-22-12-8-6-9-13-22)18-19-28(4,5)23-14-10-7-11-15-23/h6-15,20-21,24-26H,16-17H2,1-5H3
InChIKeyPDUNQNJDYADQHW-UHFFFAOYSA-N
MW410.70 g/mol
LogP5.74
Rot. Bonds8

About 1-[dimethyl(phenyl)silyl]-4,8-dimethyl-3-phenylsulfanylnon-1-yn-5-ol

1-[dimethyl(phenyl)silyl]-4,8-dimethyl-3-phenylsulfanylnon-1-yn-5-ol (PubChem CID 10645271) has the molecular formula C25H34OSSi and a molecular weight of 410.70 g/mol. Its IUPAC name is 1-[dimethyl(phenyl)silyl]-4,8-dimethyl-3-phenylsulfanylnon-1-yn-5-ol.

Molecular Properties

Compound Name1-[dimethyl(phenyl)silyl]-4,8-dimethyl-3-phenylsulfanylnon-1-yn-5-ol
PubChem CID10645271
Molecular FormulaC25H34OSSi
Molecular Weight410.70 g/mol
Exact Mass410.21
IUPAC Name1-[dimethyl(phenyl)silyl]-4,8-dimethyl-3-phenylsulfanylnon-1-yn-5-ol
SMILESCC(C)CCC(O)C(C)C(C#C[Si](C)(C)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C25H34OSSi/c1-20(2)16-17-24(26)21(3)25(27-22-12-8-6-9-13-22)18-19-28(4,5)23-14-10-7-11-15-23/h6-15,20-21,24-26H,16-17H2,1-5H3
InChIKeyPDUNQNJDYADQHW-UHFFFAOYSA-N
XLogP5.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.70
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[dimethyl(phenyl)silyl]-4,8-dimethyl-3-phenylsulfanylnon-1-yn-5-ol?
The IUPAC name of 1-[dimethyl(phenyl)silyl]-4,8-dimethyl-3-phenylsulfanylnon-1-yn-5-ol (CID 10645271) is 1-[dimethyl(phenyl)silyl]-4,8-dimethyl-3-phenylsulfanylnon-1-yn-5-ol.
What is the SMILES notation for 1-[dimethyl(phenyl)silyl]-4,8-dimethyl-3-phenylsulfanylnon-1-yn-5-ol?
The canonical SMILES for 1-[dimethyl(phenyl)silyl]-4,8-dimethyl-3-phenylsulfanylnon-1-yn-5-ol is CC(C)CCC(O)C(C)C(C#C[Si](C)(C)c1ccccc1)Sc1ccccc1.
What is the InChIKey of 1-[dimethyl(phenyl)silyl]-4,8-dimethyl-3-phenylsulfanylnon-1-yn-5-ol?
The InChIKey is PDUNQNJDYADQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34OSSi/c1-20(2)16-17-24(26)21(3)25(27-22-12-8-6-9-13-22)18-19-28(4,5)23-14-10-7-11-15-23/h6-15,20-21,24-26H,16-17H2,1-5H3.
What are the key properties of 1-[dimethyl(phenyl)silyl]-4,8-dimethyl-3-phenylsulfanylnon-1-yn-5-ol?
1-[dimethyl(phenyl)silyl]-4,8-dimethyl-3-phenylsulfanylnon-1-yn-5-ol has a molecular weight of 410.70 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dimethyl(phenyl)silyl]-4,8-dimethyl-3-phenylsulfanylnon-1-yn-5-ol is sourced from PubChem (CID 10645271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).