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

C20H40OS2Si — CID 102380296

IUPACtert-butyl-dimethyl-[(2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)heptan-2-yl]oxysilane
SMILESC=CCC1(C[C@H](CCCCC)O[Si](C)(C)C(C)(C)C)SCCCS1
InChIInChI=1S/C20H40OS2Si/c1-8-10-11-13-18(21-24(6,7)19(3,4)5)17-20(14-9-2)22-15-12-16-23-20/h9,18H,2,8,10-17H2,1,3-7H3/t18-/m0/s1
InChIKeyYODQCWDZGJTPFR-SFHVURJKSA-N
MW388.76 g/mol
LogP7.49
Rot. Bonds10

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

tert-butyl-dimethyl-[(2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)heptan-2-yl]oxysilane (PubChem CID 102380296) has the molecular formula C20H40OS2Si and a molecular weight of 388.76 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)heptan-2-yl]oxysilane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)heptan-2-yl]oxysilane
PubChem CID102380296
Molecular FormulaC20H40OS2Si
Molecular Weight388.76 g/mol
Exact Mass388.23
IUPAC Nametert-butyl-dimethyl-[(2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)heptan-2-yl]oxysilane
SMILESC=CCC1(C[C@H](CCCCC)O[Si](C)(C)C(C)(C)C)SCCCS1
InChIInChI=1S/C20H40OS2Si/c1-8-10-11-13-18(21-24(6,7)19(3,4)5)17-20(14-9-2)22-15-12-16-23-20/h9,18H,2,8,10-17H2,1,3-7H3/t18-/m0/s1
InChIKeyYODQCWDZGJTPFR-SFHVURJKSA-N
XLogP7.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.76
LogP ≤ 57.49
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'}, {'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-prop-2-enyl-1,3-dithian-2-yl)heptan-2-yl]oxysilane?
The IUPAC name of tert-butyl-dimethyl-[(2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)heptan-2-yl]oxysilane (CID 102380296) is tert-butyl-dimethyl-[(2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)heptan-2-yl]oxysilane.
What is the SMILES notation for tert-butyl-dimethyl-[(2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)heptan-2-yl]oxysilane?
The canonical SMILES for tert-butyl-dimethyl-[(2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)heptan-2-yl]oxysilane is C=CCC1(C[C@H](CCCCC)O[Si](C)(C)C(C)(C)C)SCCCS1.
What is the InChIKey of tert-butyl-dimethyl-[(2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)heptan-2-yl]oxysilane?
The InChIKey is YODQCWDZGJTPFR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H40OS2Si/c1-8-10-11-13-18(21-24(6,7)19(3,4)5)17-20(14-9-2)22-15-12-16-23-20/h9,18H,2,8,10-17H2,1,3-7H3/t18-/m0/s1.
What are the key properties of tert-butyl-dimethyl-[(2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)heptan-2-yl]oxysilane?
tert-butyl-dimethyl-[(2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)heptan-2-yl]oxysilane has a molecular weight of 388.76 g/mol, XLogP of 7.49, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)heptan-2-yl]oxysilane is sourced from PubChem (CID 102380296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).