[3,3-dimethylbutyl(dimethyl)-λ4-sulfanyl]oxy-dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane

C18H38O2SSi — CID 163642875

IUPAC[3,3-dimethylbutyl(dimethyl)-λ4-sulfanyl]oxy-dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane
SMILESCC(C)(C)CCS(C)(C)O[Si](C)(C)CCC1CCC2OC2C1
InChIInChI=1S/C18H38O2SSi/c1-18(2,3)11-12-21(4,5)20-22(6,7)13-10-15-8-9-16-17(14-15)19-16/h15-17H,8-14H2,1-7H3
InChIKeyIFTOADUQHNCCEB-UHFFFAOYSA-N
MW346.65 g/mol
LogP5.58
Rot. Bonds7

About [3,3-dimethylbutyl(dimethyl)-λ4-sulfanyl]oxy-dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane

[3,3-dimethylbutyl(dimethyl)-λ4-sulfanyl]oxy-dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane (PubChem CID 163642875) has the molecular formula C18H38O2SSi and a molecular weight of 346.65 g/mol. Its IUPAC name is [3,3-dimethylbutyl(dimethyl)-λ4-sulfanyl]oxy-dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane.

Molecular Properties

Compound Name[3,3-dimethylbutyl(dimethyl)-λ4-sulfanyl]oxy-dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane
PubChem CID163642875
Molecular FormulaC18H38O2SSi
Molecular Weight346.65 g/mol
Exact Mass346.24
IUPAC Name[3,3-dimethylbutyl(dimethyl)-λ4-sulfanyl]oxy-dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane
SMILESCC(C)(C)CCS(C)(C)O[Si](C)(C)CCC1CCC2OC2C1
InChIInChI=1S/C18H38O2SSi/c1-18(2,3)11-12-21(4,5)20-22(6,7)13-10-15-8-9-16-17(14-15)19-16/h15-17H,8-14H2,1-7H3
InChIKeyIFTOADUQHNCCEB-UHFFFAOYSA-N
XLogP5.58
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.65
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,3-dimethylbutyl(dimethyl)-λ4-sulfanyl]oxy-dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane?
The IUPAC name of [3,3-dimethylbutyl(dimethyl)-λ4-sulfanyl]oxy-dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane (CID 163642875) is [3,3-dimethylbutyl(dimethyl)-λ4-sulfanyl]oxy-dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane.
What is the SMILES notation for [3,3-dimethylbutyl(dimethyl)-λ4-sulfanyl]oxy-dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane?
The canonical SMILES for [3,3-dimethylbutyl(dimethyl)-λ4-sulfanyl]oxy-dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane is CC(C)(C)CCS(C)(C)O[Si](C)(C)CCC1CCC2OC2C1.
What is the InChIKey of [3,3-dimethylbutyl(dimethyl)-λ4-sulfanyl]oxy-dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane?
The InChIKey is IFTOADUQHNCCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O2SSi/c1-18(2,3)11-12-21(4,5)20-22(6,7)13-10-15-8-9-16-17(14-15)19-16/h15-17H,8-14H2,1-7H3.
What are the key properties of [3,3-dimethylbutyl(dimethyl)-λ4-sulfanyl]oxy-dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane?
[3,3-dimethylbutyl(dimethyl)-λ4-sulfanyl]oxy-dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane has a molecular weight of 346.65 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethylbutyl(dimethyl)-λ4-sulfanyl]oxy-dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane is sourced from PubChem (CID 163642875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).