3-trimethylsilylprop-2-ynyl (S)-4-methylbenzenesulfinate

C13H18O2SSi — CID 166449564

IUPAC3-trimethylsilylprop-2-ynyl (S)-4-methylbenzenesulfinate
SMILESCc1ccc([S@@](=O)OCC#C[Si](C)(C)C)cc1
InChIInChI=1S/C13H18O2SSi/c1-12-6-8-13(9-7-12)16(14)15-10-5-11-17(2,3)4/h6-9H,10H2,1-4H3/t16-/m0/s1
InChIKeyLAGWWQXCKFVVCI-INIZCTEOSA-N
MW266.44 g/mol
LogP2.92
Rot. Bonds3

About 3-trimethylsilylprop-2-ynyl (S)-4-methylbenzenesulfinate

3-trimethylsilylprop-2-ynyl (S)-4-methylbenzenesulfinate (PubChem CID 166449564) has the molecular formula C13H18O2SSi and a molecular weight of 266.44 g/mol. Its IUPAC name is 3-trimethylsilylprop-2-ynyl (S)-4-methylbenzenesulfinate.

Molecular Properties

Compound Name3-trimethylsilylprop-2-ynyl (S)-4-methylbenzenesulfinate
PubChem CID166449564
Molecular FormulaC13H18O2SSi
Molecular Weight266.44 g/mol
Exact Mass266.08
IUPAC Name3-trimethylsilylprop-2-ynyl (S)-4-methylbenzenesulfinate
SMILESCc1ccc([S@@](=O)OCC#C[Si](C)(C)C)cc1
InChIInChI=1S/C13H18O2SSi/c1-12-6-8-13(9-7-12)16(14)15-10-5-11-17(2,3)4/h6-9H,10H2,1-4H3/t16-/m0/s1
InChIKeyLAGWWQXCKFVVCI-INIZCTEOSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.44
LogP ≤ 52.92
H-Bond Donors ≤ 50
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 3-trimethylsilylprop-2-ynyl (S)-4-methylbenzenesulfinate?
The IUPAC name of 3-trimethylsilylprop-2-ynyl (S)-4-methylbenzenesulfinate (CID 166449564) is 3-trimethylsilylprop-2-ynyl (S)-4-methylbenzenesulfinate.
What is the SMILES notation for 3-trimethylsilylprop-2-ynyl (S)-4-methylbenzenesulfinate?
The canonical SMILES for 3-trimethylsilylprop-2-ynyl (S)-4-methylbenzenesulfinate is Cc1ccc([S@@](=O)OCC#C[Si](C)(C)C)cc1.
What is the InChIKey of 3-trimethylsilylprop-2-ynyl (S)-4-methylbenzenesulfinate?
The InChIKey is LAGWWQXCKFVVCI-INIZCTEOSA-N. The full InChI is InChI=1S/C13H18O2SSi/c1-12-6-8-13(9-7-12)16(14)15-10-5-11-17(2,3)4/h6-9H,10H2,1-4H3/t16-/m0/s1.
What are the key properties of 3-trimethylsilylprop-2-ynyl (S)-4-methylbenzenesulfinate?
3-trimethylsilylprop-2-ynyl (S)-4-methylbenzenesulfinate has a molecular weight of 266.44 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-trimethylsilylprop-2-ynyl (S)-4-methylbenzenesulfinate is sourced from PubChem (CID 166449564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).