tert-butyl-[6-(2-heptyl-1,3-dithian-2-yl)hexoxy]-diphenylsilane

C33H52OS2Si — CID 134936485

IUPACtert-butyl-[6-(2-heptyl-1,3-dithian-2-yl)hexoxy]-diphenylsilane
SMILESCCCCCCCC1(CCCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCCS1
InChIInChI=1S/C33H52OS2Si/c1-5-6-7-8-17-25-33(35-28-20-29-36-33)26-18-9-10-19-27-34-37(32(2,3)4,30-21-13-11-14-22-30)31-23-15-12-16-24-31/h11-16,21-24H,5-10,17-20,25-29H2,1-4H3
InChIKeyPGNIMCGICHHRDY-UHFFFAOYSA-N
MW557.00 g/mol
LogP9.44
Rot. Bonds16

About tert-butyl-[6-(2-heptyl-1,3-dithian-2-yl)hexoxy]-diphenylsilane

tert-butyl-[6-(2-heptyl-1,3-dithian-2-yl)hexoxy]-diphenylsilane (PubChem CID 134936485) has the molecular formula C33H52OS2Si and a molecular weight of 557.00 g/mol. Its IUPAC name is tert-butyl-[6-(2-heptyl-1,3-dithian-2-yl)hexoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[6-(2-heptyl-1,3-dithian-2-yl)hexoxy]-diphenylsilane
PubChem CID134936485
Molecular FormulaC33H52OS2Si
Molecular Weight557.00 g/mol
Exact Mass556.32
IUPAC Nametert-butyl-[6-(2-heptyl-1,3-dithian-2-yl)hexoxy]-diphenylsilane
SMILESCCCCCCCC1(CCCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCCS1
InChIInChI=1S/C33H52OS2Si/c1-5-6-7-8-17-25-33(35-28-20-29-36-33)26-18-9-10-19-27-34-37(32(2,3)4,30-21-13-11-14-22-30)31-23-15-12-16-24-31/h11-16,21-24H,5-10,17-20,25-29H2,1-4H3
InChIKeyPGNIMCGICHHRDY-UHFFFAOYSA-N
XLogP9.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.00
LogP ≤ 59.44
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'}

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Related Compounds

Tert-butyl-[4-[2-[3-(oxan-2-yloxy)propyl]-1,3-dithian-2-yl]butoxy]-diphenylsilane
CID 134936240
Tert-butyl-(4-methyl-5-pentylsulfanylpentoxy)-diphenylsilane
CID 168266633
(E)-1-(t-BUTYLDIPHENYLSILYLOXY)-7-(1,3-DITHIA-2-CYCLOHEXYL)-6-FLUORO-5-HEPTENE
CID 18652647
tert-butyl-[(Z)-7-(1,3-dithian-2-yl)-6-fluorohept-5-enoxy]-diphenylsilane
CID 19752496
1-(t-Butyldiphenylsilyloxy)-7-(1,3-dithia-2-cyclohexyl)-6-fluoro-5-heptene
CID 53748011
1-(t-Butyldiphenylsilyoxy)-7-(1,3-dithia-2-cyclohexyl)-5-fluoro-5-heptene
CID 54411416
tert-butyl-[(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-enoxy]-diphenylsilane
CID 139774219
tert-butyl-[(2S)-2-(1,3-dithian-2-yl)propoxy]-diphenylsilane
CID 10982624
Tert-butyl-[2-(2-methyl-1,3-dithian-2-yl)ethoxy]-diphenylsilane
CID 11004259
tert-butyl-[[(2S)-5-tert-butyl-2,3-dihydrothiophen-2-yl]methoxy]-diphenylsilane
CID 11732356
tert-butyl-[[(2S)-5-methyl-2,3-dihydrothiophen-2-yl]methoxy]-diphenylsilane
CID 15191432
tert-butyl-[[(2S)-5-butyl-2,3-dihydrothiophen-2-yl]methoxy]-diphenylsilane
CID 15191434

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[6-(2-heptyl-1,3-dithian-2-yl)hexoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[6-(2-heptyl-1,3-dithian-2-yl)hexoxy]-diphenylsilane (CID 134936485) is tert-butyl-[6-(2-heptyl-1,3-dithian-2-yl)hexoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[6-(2-heptyl-1,3-dithian-2-yl)hexoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[6-(2-heptyl-1,3-dithian-2-yl)hexoxy]-diphenylsilane is CCCCCCCC1(CCCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCCS1.
What is the InChIKey of tert-butyl-[6-(2-heptyl-1,3-dithian-2-yl)hexoxy]-diphenylsilane?
The InChIKey is PGNIMCGICHHRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52OS2Si/c1-5-6-7-8-17-25-33(35-28-20-29-36-33)26-18-9-10-19-27-34-37(32(2,3)4,30-21-13-11-14-22-30)31-23-15-12-16-24-31/h11-16,21-24H,5-10,17-20,25-29H2,1-4H3.
What are the key properties of tert-butyl-[6-(2-heptyl-1,3-dithian-2-yl)hexoxy]-diphenylsilane?
tert-butyl-[6-(2-heptyl-1,3-dithian-2-yl)hexoxy]-diphenylsilane has a molecular weight of 557.00 g/mol, XLogP of 9.44, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[6-(2-heptyl-1,3-dithian-2-yl)hexoxy]-diphenylsilane is sourced from PubChem (CID 134936485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).