1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]propan-2-one

C13H26OS2Si — CID 44556853

IUPAC1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]propan-2-one
SMILESCC(=O)CC1([Si](C)(C)C(C)(C)C)SCCCS1
InChIInChI=1S/C13H26OS2Si/c1-11(14)10-13(15-8-7-9-16-13)17(5,6)12(2,3)4/h7-10H2,1-6H3
InChIKeyMVFOKQFHISGOMO-UHFFFAOYSA-N
MW290.57 g/mol
LogP4.58
Rot. Bonds3

About 1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]propan-2-one

1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]propan-2-one (PubChem CID 44556853) has the molecular formula C13H26OS2Si and a molecular weight of 290.57 g/mol. Its IUPAC name is 1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]propan-2-one
PubChem CID44556853
Molecular FormulaC13H26OS2Si
Molecular Weight290.57 g/mol
Exact Mass290.12
IUPAC Name1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]propan-2-one
SMILESCC(=O)CC1([Si](C)(C)C(C)(C)C)SCCCS1
InChIInChI=1S/C13H26OS2Si/c1-11(14)10-13(15-8-7-9-16-13)17(5,6)12(2,3)4/h7-10H2,1-6H3
InChIKeyMVFOKQFHISGOMO-UHFFFAOYSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.57
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]propan-2-one?
The IUPAC name of 1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]propan-2-one (CID 44556853) is 1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]propan-2-one.
What is the SMILES notation for 1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]propan-2-one?
The canonical SMILES for 1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]propan-2-one is CC(=O)CC1([Si](C)(C)C(C)(C)C)SCCCS1.
What is the InChIKey of 1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]propan-2-one?
The InChIKey is MVFOKQFHISGOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS2Si/c1-11(14)10-13(15-8-7-9-16-13)17(5,6)12(2,3)4/h7-10H2,1-6H3.
What are the key properties of 1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]propan-2-one?
1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]propan-2-one has a molecular weight of 290.57 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]propan-2-one is sourced from PubChem (CID 44556853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).