2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]dithiin-3-yl]methyl]-1H-pyridazine-3,6-dione

C16H24N2O3S2Si — CID 10249457

IUPAC2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]dithiin-3-yl]methyl]-1H-pyridazine-3,6-dione
SMILESCC(C)(C)[Si](C)(C)OCC1=CC=C(Cn2[nH]c(=O)ccc2=O)SS1
InChIInChI=1S/C16H24N2O3S2Si/c1-16(2,3)24(4,5)21-11-13-7-6-12(22-23-13)10-18-15(20)9-8-14(19)17-18/h6-9H,10-11H2,1-5H3,(H,17,19)
InChIKeyPLVXQDIFIYMDTJ-UHFFFAOYSA-N
MW384.60 g/mol
LogP3.72
Rot. Bonds5

About 2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]dithiin-3-yl]methyl]-1H-pyridazine-3,6-dione

2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]dithiin-3-yl]methyl]-1H-pyridazine-3,6-dione (PubChem CID 10249457) has the molecular formula C16H24N2O3S2Si and a molecular weight of 384.60 g/mol. Its IUPAC name is 2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]dithiin-3-yl]methyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]dithiin-3-yl]methyl]-1H-pyridazine-3,6-dione
PubChem CID10249457
Molecular FormulaC16H24N2O3S2Si
Molecular Weight384.60 g/mol
Exact Mass384.10
IUPAC Name2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]dithiin-3-yl]methyl]-1H-pyridazine-3,6-dione
SMILESCC(C)(C)[Si](C)(C)OCC1=CC=C(Cn2[nH]c(=O)ccc2=O)SS1
InChIInChI=1S/C16H24N2O3S2Si/c1-16(2,3)24(4,5)21-11-13-7-6-12(22-23-13)10-18-15(20)9-8-14(19)17-18/h6-9H,10-11H2,1-5H3,(H,17,19)
InChIKeyPLVXQDIFIYMDTJ-UHFFFAOYSA-N
XLogP3.72
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.60
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]dithiin-3-yl]methyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]dithiin-3-yl]methyl]-1H-pyridazine-3,6-dione (CID 10249457) is 2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]dithiin-3-yl]methyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]dithiin-3-yl]methyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]dithiin-3-yl]methyl]-1H-pyridazine-3,6-dione is CC(C)(C)[Si](C)(C)OCC1=CC=C(Cn2[nH]c(=O)ccc2=O)SS1.
What is the InChIKey of 2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]dithiin-3-yl]methyl]-1H-pyridazine-3,6-dione?
The InChIKey is PLVXQDIFIYMDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S2Si/c1-16(2,3)24(4,5)21-11-13-7-6-12(22-23-13)10-18-15(20)9-8-14(19)17-18/h6-9H,10-11H2,1-5H3,(H,17,19).
What are the key properties of 2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]dithiin-3-yl]methyl]-1H-pyridazine-3,6-dione?
2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]dithiin-3-yl]methyl]-1H-pyridazine-3,6-dione has a molecular weight of 384.60 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]dithiin-3-yl]methyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 10249457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).