1-(4-methylsulfanylphenyl)-3-trimethylsilylprop-2-yn-1-ol

C13H18OSSi — CID 67313902

IUPAC1-(4-methylsulfanylphenyl)-3-trimethylsilylprop-2-yn-1-ol
SMILESCSc1ccc(C(O)C#C[Si](C)(C)C)cc1
InChIInChI=1S/C13H18OSSi/c1-15-12-7-5-11(6-8-12)13(14)9-10-16(2,3)4/h5-8,13-14H,1-4H3
InChIKeyQHDPMWKJEBWFDO-UHFFFAOYSA-N
MW250.44 g/mol
LogP3.32
Rot. Bonds2

About 1-(4-methylsulfanylphenyl)-3-trimethylsilylprop-2-yn-1-ol

1-(4-methylsulfanylphenyl)-3-trimethylsilylprop-2-yn-1-ol (PubChem CID 67313902) has the molecular formula C13H18OSSi and a molecular weight of 250.44 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-3-trimethylsilylprop-2-yn-1-ol.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-3-trimethylsilylprop-2-yn-1-ol
PubChem CID67313902
Molecular FormulaC13H18OSSi
Molecular Weight250.44 g/mol
Exact Mass250.08
IUPAC Name1-(4-methylsulfanylphenyl)-3-trimethylsilylprop-2-yn-1-ol
SMILESCSc1ccc(C(O)C#C[Si](C)(C)C)cc1
InChIInChI=1S/C13H18OSSi/c1-15-12-7-5-11(6-8-12)13(14)9-10-16(2,3)4/h5-8,13-14H,1-4H3
InChIKeyQHDPMWKJEBWFDO-UHFFFAOYSA-N
XLogP3.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.44
LogP ≤ 53.32
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-(4-methylsulfanylphenyl)-3-trimethylsilylprop-2-yn-1-ol?
The IUPAC name of 1-(4-methylsulfanylphenyl)-3-trimethylsilylprop-2-yn-1-ol (CID 67313902) is 1-(4-methylsulfanylphenyl)-3-trimethylsilylprop-2-yn-1-ol.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-3-trimethylsilylprop-2-yn-1-ol?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-3-trimethylsilylprop-2-yn-1-ol is CSc1ccc(C(O)C#C[Si](C)(C)C)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-3-trimethylsilylprop-2-yn-1-ol?
The InChIKey is QHDPMWKJEBWFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OSSi/c1-15-12-7-5-11(6-8-12)13(14)9-10-16(2,3)4/h5-8,13-14H,1-4H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-3-trimethylsilylprop-2-yn-1-ol?
1-(4-methylsulfanylphenyl)-3-trimethylsilylprop-2-yn-1-ol has a molecular weight of 250.44 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-3-trimethylsilylprop-2-yn-1-ol is sourced from PubChem (CID 67313902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).