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

C25H40O2S4Si — CID 101239844

IUPAC1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dithian-2-yl]-3-(2-phenyl-1,3-dithian-2-yl)propan-2-one
SMILESCC(C)(C)[Si](C)(C)OCCC1(CC(=O)CC2(c3ccccc3)SCCCS2)SCCCS1
InChIInChI=1S/C25H40O2S4Si/c1-23(2,3)32(4,5)27-14-13-24(28-15-9-16-29-24)19-22(26)20-25(30-17-10-18-31-25)21-11-7-6-8-12-21/h6-8,11-12H,9-10,13-20H2,1-5H3
InChIKeyHZCMNWDPZQIIGL-UHFFFAOYSA-N
MW528.95 g/mol
LogP8.04
Rot. Bonds9

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

1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dithian-2-yl]-3-(2-phenyl-1,3-dithian-2-yl)propan-2-one (PubChem CID 101239844) has the molecular formula C25H40O2S4Si and a molecular weight of 528.95 g/mol. Its IUPAC name is 1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dithian-2-yl]-3-(2-phenyl-1,3-dithian-2-yl)propan-2-one.

Molecular Properties

Compound Name1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dithian-2-yl]-3-(2-phenyl-1,3-dithian-2-yl)propan-2-one
PubChem CID101239844
Molecular FormulaC25H40O2S4Si
Molecular Weight528.95 g/mol
Exact Mass528.17
IUPAC Name1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dithian-2-yl]-3-(2-phenyl-1,3-dithian-2-yl)propan-2-one
SMILESCC(C)(C)[Si](C)(C)OCCC1(CC(=O)CC2(c3ccccc3)SCCCS2)SCCCS1
InChIInChI=1S/C25H40O2S4Si/c1-23(2,3)32(4,5)27-14-13-24(28-15-9-16-29-24)19-22(26)20-25(30-17-10-18-31-25)21-11-7-6-8-12-21/h6-8,11-12H,9-10,13-20H2,1-5H3
InChIKeyHZCMNWDPZQIIGL-UHFFFAOYSA-N
XLogP8.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.95
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dithian-2-yl]-3-(2-phenyl-1,3-dithian-2-yl)propan-2-one?
The IUPAC name of 1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dithian-2-yl]-3-(2-phenyl-1,3-dithian-2-yl)propan-2-one (CID 101239844) is 1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dithian-2-yl]-3-(2-phenyl-1,3-dithian-2-yl)propan-2-one.
What is the SMILES notation for 1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dithian-2-yl]-3-(2-phenyl-1,3-dithian-2-yl)propan-2-one?
The canonical SMILES for 1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dithian-2-yl]-3-(2-phenyl-1,3-dithian-2-yl)propan-2-one is CC(C)(C)[Si](C)(C)OCCC1(CC(=O)CC2(c3ccccc3)SCCCS2)SCCCS1.
What is the InChIKey of 1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dithian-2-yl]-3-(2-phenyl-1,3-dithian-2-yl)propan-2-one?
The InChIKey is HZCMNWDPZQIIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O2S4Si/c1-23(2,3)32(4,5)27-14-13-24(28-15-9-16-29-24)19-22(26)20-25(30-17-10-18-31-25)21-11-7-6-8-12-21/h6-8,11-12H,9-10,13-20H2,1-5H3.
What are the key properties of 1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dithian-2-yl]-3-(2-phenyl-1,3-dithian-2-yl)propan-2-one?
1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dithian-2-yl]-3-(2-phenyl-1,3-dithian-2-yl)propan-2-one has a molecular weight of 528.95 g/mol, XLogP of 8.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dithian-2-yl]-3-(2-phenyl-1,3-dithian-2-yl)propan-2-one is sourced from PubChem (CID 101239844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).