[4-(benzenesulfinyl)-3-chlorobut-1-ynyl]-trimethylsilane

C13H17ClOSSi — CID 13311282

IUPAC[4-(benzenesulfinyl)-3-chlorobut-1-ynyl]-trimethylsilane
SMILESC[Si](C)(C)C#CC(Cl)CS(=O)c1ccccc1
InChIInChI=1S/C13H17ClOSSi/c1-17(2,3)10-9-12(14)11-16(15)13-7-5-4-6-8-13/h4-8,12H,11H2,1-3H3
InChIKeySIJWMWQLAXGORT-UHFFFAOYSA-N
MW284.88 g/mol
LogP3.28
Rot. Bonds3

About [4-(benzenesulfinyl)-3-chlorobut-1-ynyl]-trimethylsilane

[4-(benzenesulfinyl)-3-chlorobut-1-ynyl]-trimethylsilane (PubChem CID 13311282) has the molecular formula C13H17ClOSSi and a molecular weight of 284.88 g/mol. Its IUPAC name is [4-(benzenesulfinyl)-3-chlorobut-1-ynyl]-trimethylsilane.

Molecular Properties

Compound Name[4-(benzenesulfinyl)-3-chlorobut-1-ynyl]-trimethylsilane
PubChem CID13311282
Molecular FormulaC13H17ClOSSi
Molecular Weight284.88 g/mol
Exact Mass284.05
IUPAC Name[4-(benzenesulfinyl)-3-chlorobut-1-ynyl]-trimethylsilane
SMILESC[Si](C)(C)C#CC(Cl)CS(=O)c1ccccc1
InChIInChI=1S/C13H17ClOSSi/c1-17(2,3)10-9-12(14)11-16(15)13-7-5-4-6-8-13/h4-8,12H,11H2,1-3H3
InChIKeySIJWMWQLAXGORT-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.88
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 [4-(benzenesulfinyl)-3-chlorobut-1-ynyl]-trimethylsilane?
The IUPAC name of [4-(benzenesulfinyl)-3-chlorobut-1-ynyl]-trimethylsilane (CID 13311282) is [4-(benzenesulfinyl)-3-chlorobut-1-ynyl]-trimethylsilane.
What is the SMILES notation for [4-(benzenesulfinyl)-3-chlorobut-1-ynyl]-trimethylsilane?
The canonical SMILES for [4-(benzenesulfinyl)-3-chlorobut-1-ynyl]-trimethylsilane is C[Si](C)(C)C#CC(Cl)CS(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfinyl)-3-chlorobut-1-ynyl]-trimethylsilane?
The InChIKey is SIJWMWQLAXGORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClOSSi/c1-17(2,3)10-9-12(14)11-16(15)13-7-5-4-6-8-13/h4-8,12H,11H2,1-3H3.
What are the key properties of [4-(benzenesulfinyl)-3-chlorobut-1-ynyl]-trimethylsilane?
[4-(benzenesulfinyl)-3-chlorobut-1-ynyl]-trimethylsilane has a molecular weight of 284.88 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfinyl)-3-chlorobut-1-ynyl]-trimethylsilane is sourced from PubChem (CID 13311282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).