2-[11-(4-trimethylsilylphenyl)undec-10-ynylsulfanyl]ethanol

C22H36OSSi — CID 170688882

IUPAC2-[11-(4-trimethylsilylphenyl)undec-10-ynylsulfanyl]ethanol
SMILESC[Si](C)(C)c1ccc(C#CCCCCCCCCCSCCO)cc1
InChIInChI=1S/C22H36OSSi/c1-25(2,3)22-16-14-21(15-17-22)13-11-9-7-5-4-6-8-10-12-19-24-20-18-23/h14-17,23H,4-10,12,18-20H2,1-3H3
InChIKeyIORSRYQNIPALCZ-UHFFFAOYSA-N
MW376.68 g/mol
LogP5.43
Rot. Bonds12

About 2-[11-(4-trimethylsilylphenyl)undec-10-ynylsulfanyl]ethanol

2-[11-(4-trimethylsilylphenyl)undec-10-ynylsulfanyl]ethanol (PubChem CID 170688882) has the molecular formula C22H36OSSi and a molecular weight of 376.68 g/mol. Its IUPAC name is 2-[11-(4-trimethylsilylphenyl)undec-10-ynylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[11-(4-trimethylsilylphenyl)undec-10-ynylsulfanyl]ethanol
PubChem CID170688882
Molecular FormulaC22H36OSSi
Molecular Weight376.68 g/mol
Exact Mass376.23
IUPAC Name2-[11-(4-trimethylsilylphenyl)undec-10-ynylsulfanyl]ethanol
SMILESC[Si](C)(C)c1ccc(C#CCCCCCCCCCSCCO)cc1
InChIInChI=1S/C22H36OSSi/c1-25(2,3)22-16-14-21(15-17-22)13-11-9-7-5-4-6-8-10-12-19-24-20-18-23/h14-17,23H,4-10,12,18-20H2,1-3H3
InChIKeyIORSRYQNIPALCZ-UHFFFAOYSA-N
XLogP5.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.68
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[11-(4-trimethylsilylphenyl)undec-10-ynylsulfanyl]ethanol?
The IUPAC name of 2-[11-(4-trimethylsilylphenyl)undec-10-ynylsulfanyl]ethanol (CID 170688882) is 2-[11-(4-trimethylsilylphenyl)undec-10-ynylsulfanyl]ethanol.
What is the SMILES notation for 2-[11-(4-trimethylsilylphenyl)undec-10-ynylsulfanyl]ethanol?
The canonical SMILES for 2-[11-(4-trimethylsilylphenyl)undec-10-ynylsulfanyl]ethanol is C[Si](C)(C)c1ccc(C#CCCCCCCCCCSCCO)cc1.
What is the InChIKey of 2-[11-(4-trimethylsilylphenyl)undec-10-ynylsulfanyl]ethanol?
The InChIKey is IORSRYQNIPALCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36OSSi/c1-25(2,3)22-16-14-21(15-17-22)13-11-9-7-5-4-6-8-10-12-19-24-20-18-23/h14-17,23H,4-10,12,18-20H2,1-3H3.
What are the key properties of 2-[11-(4-trimethylsilylphenyl)undec-10-ynylsulfanyl]ethanol?
2-[11-(4-trimethylsilylphenyl)undec-10-ynylsulfanyl]ethanol has a molecular weight of 376.68 g/mol, XLogP of 5.43, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(4-trimethylsilylphenyl)undec-10-ynylsulfanyl]ethanol is sourced from PubChem (CID 170688882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).