3-ethynyl-2,2-dimethyl-6-trimethylsilyl-3H-thiochromen-4-one

C16H20OSSi — CID 87204849

IUPAC3-ethynyl-2,2-dimethyl-6-trimethylsilyl-3H-thiochromen-4-one
SMILESC#CC1C(=O)c2cc([Si](C)(C)C)ccc2SC1(C)C
InChIInChI=1S/C16H20OSSi/c1-7-13-15(17)12-10-11(19(4,5)6)8-9-14(12)18-16(13,2)3/h1,8-10,13H,2-6H3
InChIKeyCLOQBZPUBREIOV-UHFFFAOYSA-N
MW288.49 g/mol
LogP3.55
Rot. Bonds1

About 3-ethynyl-2,2-dimethyl-6-trimethylsilyl-3H-thiochromen-4-one

3-ethynyl-2,2-dimethyl-6-trimethylsilyl-3H-thiochromen-4-one (PubChem CID 87204849) has the molecular formula C16H20OSSi and a molecular weight of 288.49 g/mol. Its IUPAC name is 3-ethynyl-2,2-dimethyl-6-trimethylsilyl-3H-thiochromen-4-one.

Molecular Properties

Compound Name3-ethynyl-2,2-dimethyl-6-trimethylsilyl-3H-thiochromen-4-one
PubChem CID87204849
Molecular FormulaC16H20OSSi
Molecular Weight288.49 g/mol
Exact Mass288.10
IUPAC Name3-ethynyl-2,2-dimethyl-6-trimethylsilyl-3H-thiochromen-4-one
SMILESC#CC1C(=O)c2cc([Si](C)(C)C)ccc2SC1(C)C
InChIInChI=1S/C16H20OSSi/c1-7-13-15(17)12-10-11(19(4,5)6)8-9-14(12)18-16(13,2)3/h1,8-10,13H,2-6H3
InChIKeyCLOQBZPUBREIOV-UHFFFAOYSA-N
XLogP3.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.49
LogP ≤ 53.55
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-ethynyl-2,2-dimethyl-6-trimethylsilyl-3H-thiochromen-4-one?
The IUPAC name of 3-ethynyl-2,2-dimethyl-6-trimethylsilyl-3H-thiochromen-4-one (CID 87204849) is 3-ethynyl-2,2-dimethyl-6-trimethylsilyl-3H-thiochromen-4-one.
What is the SMILES notation for 3-ethynyl-2,2-dimethyl-6-trimethylsilyl-3H-thiochromen-4-one?
The canonical SMILES for 3-ethynyl-2,2-dimethyl-6-trimethylsilyl-3H-thiochromen-4-one is C#CC1C(=O)c2cc([Si](C)(C)C)ccc2SC1(C)C.
What is the InChIKey of 3-ethynyl-2,2-dimethyl-6-trimethylsilyl-3H-thiochromen-4-one?
The InChIKey is CLOQBZPUBREIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20OSSi/c1-7-13-15(17)12-10-11(19(4,5)6)8-9-14(12)18-16(13,2)3/h1,8-10,13H,2-6H3.
What are the key properties of 3-ethynyl-2,2-dimethyl-6-trimethylsilyl-3H-thiochromen-4-one?
3-ethynyl-2,2-dimethyl-6-trimethylsilyl-3H-thiochromen-4-one has a molecular weight of 288.49 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-2,2-dimethyl-6-trimethylsilyl-3H-thiochromen-4-one is sourced from PubChem (CID 87204849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).