1-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]-3-(2-butyl-1,3-dithian-2-yl)propan-2-one

C35H52O2S4Si — CID 101239842

IUPAC1-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]-3-(2-butyl-1,3-dithian-2-yl)propan-2-one
SMILESCCCCC1(CC(=O)CC2(CCCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)SCCCS2)SCCCS1
InChIInChI=1S/C35H52O2S4Si/c1-5-6-21-34(38-24-15-25-39-34)28-30(36)29-35(40-26-16-27-41-35)22-13-14-23-37-42(33(2,3)4,31-17-9-7-10-18-31)32-19-11-8-12-20-32/h7-12,17-20H,5-6,13-16,21-29H2,1-4H3
InChIKeyIKLCDFZSLYGKJM-UHFFFAOYSA-N
MW661.15 g/mol
LogP9.41
Rot. Bonds15

About 1-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]-3-(2-butyl-1,3-dithian-2-yl)propan-2-one

1-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]-3-(2-butyl-1,3-dithian-2-yl)propan-2-one (PubChem CID 101239842) has the molecular formula C35H52O2S4Si and a molecular weight of 661.15 g/mol. Its IUPAC name is 1-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]-3-(2-butyl-1,3-dithian-2-yl)propan-2-one.

Molecular Properties

Compound Name1-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]-3-(2-butyl-1,3-dithian-2-yl)propan-2-one
PubChem CID101239842
Molecular FormulaC35H52O2S4Si
Molecular Weight661.15 g/mol
Exact Mass660.26
IUPAC Name1-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]-3-(2-butyl-1,3-dithian-2-yl)propan-2-one
SMILESCCCCC1(CC(=O)CC2(CCCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)SCCCS2)SCCCS1
InChIInChI=1S/C35H52O2S4Si/c1-5-6-21-34(38-24-15-25-39-34)28-30(36)29-35(40-26-16-27-41-35)22-13-14-23-37-42(33(2,3)4,31-17-9-7-10-18-31)32-19-11-8-12-20-32/h7-12,17-20H,5-6,13-16,21-29H2,1-4H3
InChIKeyIKLCDFZSLYGKJM-UHFFFAOYSA-N
XLogP9.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.15
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]-3-(2-butyl-1,3-dithian-2-yl)propan-2-one?
The IUPAC name of 1-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]-3-(2-butyl-1,3-dithian-2-yl)propan-2-one (CID 101239842) is 1-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]-3-(2-butyl-1,3-dithian-2-yl)propan-2-one.
What is the SMILES notation for 1-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]-3-(2-butyl-1,3-dithian-2-yl)propan-2-one?
The canonical SMILES for 1-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]-3-(2-butyl-1,3-dithian-2-yl)propan-2-one is CCCCC1(CC(=O)CC2(CCCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)SCCCS2)SCCCS1.
What is the InChIKey of 1-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]-3-(2-butyl-1,3-dithian-2-yl)propan-2-one?
The InChIKey is IKLCDFZSLYGKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O2S4Si/c1-5-6-21-34(38-24-15-25-39-34)28-30(36)29-35(40-26-16-27-41-35)22-13-14-23-37-42(33(2,3)4,31-17-9-7-10-18-31)32-19-11-8-12-20-32/h7-12,17-20H,5-6,13-16,21-29H2,1-4H3.
What are the key properties of 1-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]-3-(2-butyl-1,3-dithian-2-yl)propan-2-one?
1-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]-3-(2-butyl-1,3-dithian-2-yl)propan-2-one has a molecular weight of 661.15 g/mol, XLogP of 9.41, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]-3-(2-butyl-1,3-dithian-2-yl)propan-2-one is sourced from PubChem (CID 101239842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).