tert-butyl-[(2S,3S)-1-(1,3-dithian-2-yl)-4-(2-methoxypropan-2-yloxy)-3-methylbutan-2-yl]oxy-dimethylsilane

C19H40O3S2Si — CID 134878085

IUPACtert-butyl-[(2S,3S)-1-(1,3-dithian-2-yl)-4-(2-methoxypropan-2-yloxy)-3-methylbutan-2-yl]oxy-dimethylsilane
SMILESCOC(C)(C)OC[C@H](C)[C@H](CC1SCCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H40O3S2Si/c1-15(14-21-19(5,6)20-7)16(13-17-23-11-10-12-24-17)22-25(8,9)18(2,3)4/h15-17H,10-14H2,1-9H3/t15-,16-/m0/s1
InChIKeyIJHIFNZORXECNN-HOTGVXAUSA-N
MW408.75 g/mol
LogP6.00
Rot. Bonds9

About tert-butyl-[(2S,3S)-1-(1,3-dithian-2-yl)-4-(2-methoxypropan-2-yloxy)-3-methylbutan-2-yl]oxy-dimethylsilane

tert-butyl-[(2S,3S)-1-(1,3-dithian-2-yl)-4-(2-methoxypropan-2-yloxy)-3-methylbutan-2-yl]oxy-dimethylsilane (PubChem CID 134878085) has the molecular formula C19H40O3S2Si and a molecular weight of 408.75 g/mol. Its IUPAC name is tert-butyl-[(2S,3S)-1-(1,3-dithian-2-yl)-4-(2-methoxypropan-2-yloxy)-3-methylbutan-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S,3S)-1-(1,3-dithian-2-yl)-4-(2-methoxypropan-2-yloxy)-3-methylbutan-2-yl]oxy-dimethylsilane
PubChem CID134878085
Molecular FormulaC19H40O3S2Si
Molecular Weight408.75 g/mol
Exact Mass408.22
IUPAC Nametert-butyl-[(2S,3S)-1-(1,3-dithian-2-yl)-4-(2-methoxypropan-2-yloxy)-3-methylbutan-2-yl]oxy-dimethylsilane
SMILESCOC(C)(C)OC[C@H](C)[C@H](CC1SCCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H40O3S2Si/c1-15(14-21-19(5,6)20-7)16(13-17-23-11-10-12-24-17)22-25(8,9)18(2,3)4/h15-17H,10-14H2,1-9H3/t15-,16-/m0/s1
InChIKeyIJHIFNZORXECNN-HOTGVXAUSA-N
XLogP6.00
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.75
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3S)-1-(1,3-dithian-2-yl)-4-(2-methoxypropan-2-yloxy)-3-methylbutan-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2S,3S)-1-(1,3-dithian-2-yl)-4-(2-methoxypropan-2-yloxy)-3-methylbutan-2-yl]oxy-dimethylsilane (CID 134878085) is tert-butyl-[(2S,3S)-1-(1,3-dithian-2-yl)-4-(2-methoxypropan-2-yloxy)-3-methylbutan-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2S,3S)-1-(1,3-dithian-2-yl)-4-(2-methoxypropan-2-yloxy)-3-methylbutan-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2S,3S)-1-(1,3-dithian-2-yl)-4-(2-methoxypropan-2-yloxy)-3-methylbutan-2-yl]oxy-dimethylsilane is COC(C)(C)OC[C@H](C)[C@H](CC1SCCCS1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S,3S)-1-(1,3-dithian-2-yl)-4-(2-methoxypropan-2-yloxy)-3-methylbutan-2-yl]oxy-dimethylsilane?
The InChIKey is IJHIFNZORXECNN-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H40O3S2Si/c1-15(14-21-19(5,6)20-7)16(13-17-23-11-10-12-24-17)22-25(8,9)18(2,3)4/h15-17H,10-14H2,1-9H3/t15-,16-/m0/s1.
What are the key properties of tert-butyl-[(2S,3S)-1-(1,3-dithian-2-yl)-4-(2-methoxypropan-2-yloxy)-3-methylbutan-2-yl]oxy-dimethylsilane?
tert-butyl-[(2S,3S)-1-(1,3-dithian-2-yl)-4-(2-methoxypropan-2-yloxy)-3-methylbutan-2-yl]oxy-dimethylsilane has a molecular weight of 408.75 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3S)-1-(1,3-dithian-2-yl)-4-(2-methoxypropan-2-yloxy)-3-methylbutan-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 134878085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).