tert-butyl-dimethyl-[(2S)-1-(2-methyl-1,3-dithian-2-yl)-3-(2-prop-2-enyl-1,3-dithian-2-yl)propan-2-yl]oxysilane

C21H40OS4Si — CID 101388825

IUPACtert-butyl-dimethyl-[(2S)-1-(2-methyl-1,3-dithian-2-yl)-3-(2-prop-2-enyl-1,3-dithian-2-yl)propan-2-yl]oxysilane
SMILESC=CCC1(C[C@H](CC2(C)SCCCS2)O[Si](C)(C)C(C)(C)C)SCCCS1
InChIInChI=1S/C21H40OS4Si/c1-8-11-21(25-14-10-15-26-21)17-18(22-27(6,7)19(2,3)4)16-20(5)23-12-9-13-24-20/h8,18H,1,9-17H2,2-7H3/t18-/m0/s1
InChIKeyCEWJOFDVVWOAFT-SFHVURJKSA-N
MW464.90 g/mol
LogP7.89
Rot. Bonds8

About tert-butyl-dimethyl-[(2S)-1-(2-methyl-1,3-dithian-2-yl)-3-(2-prop-2-enyl-1,3-dithian-2-yl)propan-2-yl]oxysilane

tert-butyl-dimethyl-[(2S)-1-(2-methyl-1,3-dithian-2-yl)-3-(2-prop-2-enyl-1,3-dithian-2-yl)propan-2-yl]oxysilane (PubChem CID 101388825) has the molecular formula C21H40OS4Si and a molecular weight of 464.90 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(2S)-1-(2-methyl-1,3-dithian-2-yl)-3-(2-prop-2-enyl-1,3-dithian-2-yl)propan-2-yl]oxysilane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(2S)-1-(2-methyl-1,3-dithian-2-yl)-3-(2-prop-2-enyl-1,3-dithian-2-yl)propan-2-yl]oxysilane
PubChem CID101388825
Molecular FormulaC21H40OS4Si
Molecular Weight464.90 g/mol
Exact Mass464.17
IUPAC Nametert-butyl-dimethyl-[(2S)-1-(2-methyl-1,3-dithian-2-yl)-3-(2-prop-2-enyl-1,3-dithian-2-yl)propan-2-yl]oxysilane
SMILESC=CCC1(C[C@H](CC2(C)SCCCS2)O[Si](C)(C)C(C)(C)C)SCCCS1
InChIInChI=1S/C21H40OS4Si/c1-8-11-21(25-14-10-15-26-21)17-18(22-27(6,7)19(2,3)4)16-20(5)23-12-9-13-24-20/h8,18H,1,9-17H2,2-7H3/t18-/m0/s1
InChIKeyCEWJOFDVVWOAFT-SFHVURJKSA-N
XLogP7.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.90
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(2S)-1-(2-methyl-1,3-dithian-2-yl)-3-(2-prop-2-enyl-1,3-dithian-2-yl)propan-2-yl]oxysilane?
The IUPAC name of tert-butyl-dimethyl-[(2S)-1-(2-methyl-1,3-dithian-2-yl)-3-(2-prop-2-enyl-1,3-dithian-2-yl)propan-2-yl]oxysilane (CID 101388825) is tert-butyl-dimethyl-[(2S)-1-(2-methyl-1,3-dithian-2-yl)-3-(2-prop-2-enyl-1,3-dithian-2-yl)propan-2-yl]oxysilane.
What is the SMILES notation for tert-butyl-dimethyl-[(2S)-1-(2-methyl-1,3-dithian-2-yl)-3-(2-prop-2-enyl-1,3-dithian-2-yl)propan-2-yl]oxysilane?
The canonical SMILES for tert-butyl-dimethyl-[(2S)-1-(2-methyl-1,3-dithian-2-yl)-3-(2-prop-2-enyl-1,3-dithian-2-yl)propan-2-yl]oxysilane is C=CCC1(C[C@H](CC2(C)SCCCS2)O[Si](C)(C)C(C)(C)C)SCCCS1.
What is the InChIKey of tert-butyl-dimethyl-[(2S)-1-(2-methyl-1,3-dithian-2-yl)-3-(2-prop-2-enyl-1,3-dithian-2-yl)propan-2-yl]oxysilane?
The InChIKey is CEWJOFDVVWOAFT-SFHVURJKSA-N. The full InChI is InChI=1S/C21H40OS4Si/c1-8-11-21(25-14-10-15-26-21)17-18(22-27(6,7)19(2,3)4)16-20(5)23-12-9-13-24-20/h8,18H,1,9-17H2,2-7H3/t18-/m0/s1.
What are the key properties of tert-butyl-dimethyl-[(2S)-1-(2-methyl-1,3-dithian-2-yl)-3-(2-prop-2-enyl-1,3-dithian-2-yl)propan-2-yl]oxysilane?
tert-butyl-dimethyl-[(2S)-1-(2-methyl-1,3-dithian-2-yl)-3-(2-prop-2-enyl-1,3-dithian-2-yl)propan-2-yl]oxysilane has a molecular weight of 464.90 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(2S)-1-(2-methyl-1,3-dithian-2-yl)-3-(2-prop-2-enyl-1,3-dithian-2-yl)propan-2-yl]oxysilane is sourced from PubChem (CID 101388825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).