4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]thietan-2-one

C16H32O2SSi — CID 11324563

IUPAC4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]thietan-2-one
SMILESCC(C)(C)[Si](C)(C)OCCCCCCCC1CC(=O)S1
InChIInChI=1S/C16H32O2SSi/c1-16(2,3)20(4,5)18-12-10-8-6-7-9-11-14-13-15(17)19-14/h14H,6-13H2,1-5H3
InChIKeyARKVHAYXUQDKKQ-UHFFFAOYSA-N
MW316.58 g/mol
LogP5.38
Rot. Bonds9

About 4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]thietan-2-one

4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]thietan-2-one (PubChem CID 11324563) has the molecular formula C16H32O2SSi and a molecular weight of 316.58 g/mol. Its IUPAC name is 4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]thietan-2-one.

Molecular Properties

Compound Name4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]thietan-2-one
PubChem CID11324563
Molecular FormulaC16H32O2SSi
Molecular Weight316.58 g/mol
Exact Mass316.19
IUPAC Name4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]thietan-2-one
SMILESCC(C)(C)[Si](C)(C)OCCCCCCCC1CC(=O)S1
InChIInChI=1S/C16H32O2SSi/c1-16(2,3)20(4,5)18-12-10-8-6-7-9-11-14-13-15(17)19-14/h14H,6-13H2,1-5H3
InChIKeyARKVHAYXUQDKKQ-UHFFFAOYSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.58
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]thietan-2-one?
The IUPAC name of 4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]thietan-2-one (CID 11324563) is 4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]thietan-2-one.
What is the SMILES notation for 4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]thietan-2-one?
The canonical SMILES for 4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]thietan-2-one is CC(C)(C)[Si](C)(C)OCCCCCCCC1CC(=O)S1.
What is the InChIKey of 4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]thietan-2-one?
The InChIKey is ARKVHAYXUQDKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2SSi/c1-16(2,3)20(4,5)18-12-10-8-6-7-9-11-14-13-15(17)19-14/h14H,6-13H2,1-5H3.
What are the key properties of 4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]thietan-2-one?
4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]thietan-2-one has a molecular weight of 316.58 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]thietan-2-one is sourced from PubChem (CID 11324563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).