1,1,1-triethoxy-2-(1,1,1-triethoxybutan-2-yldisulfanyl)butane

C20H42O6S2 — CID 150368887

IUPAC1,1,1-triethoxy-2-(1,1,1-triethoxybutan-2-yldisulfanyl)butane
SMILESCCOC(OCC)(OCC)C(CC)SSC(CC)C(OCC)(OCC)OCC
InChIInChI=1S/C20H42O6S2/c1-9-17(19(21-11-3,22-12-4)23-13-5)27-28-18(10-2)20(24-14-6,25-15-7)26-16-8/h17-18H,9-16H2,1-8H3
InChIKeyGXHKIZPLSQHHIF-UHFFFAOYSA-N
MW442.68 g/mol
LogP5.45
Rot. Bonds19

About 1,1,1-triethoxy-2-(1,1,1-triethoxybutan-2-yldisulfanyl)butane

1,1,1-triethoxy-2-(1,1,1-triethoxybutan-2-yldisulfanyl)butane (PubChem CID 150368887) has the molecular formula C20H42O6S2 and a molecular weight of 442.68 g/mol. Its IUPAC name is 1,1,1-triethoxy-2-(1,1,1-triethoxybutan-2-yldisulfanyl)butane.

Molecular Properties

Compound Name1,1,1-triethoxy-2-(1,1,1-triethoxybutan-2-yldisulfanyl)butane
PubChem CID150368887
Molecular FormulaC20H42O6S2
Molecular Weight442.68 g/mol
Exact Mass442.24
IUPAC Name1,1,1-triethoxy-2-(1,1,1-triethoxybutan-2-yldisulfanyl)butane
SMILESCCOC(OCC)(OCC)C(CC)SSC(CC)C(OCC)(OCC)OCC
InChIInChI=1S/C20H42O6S2/c1-9-17(19(21-11-3,22-12-4)23-13-5)27-28-18(10-2)20(24-14-6,25-15-7)26-16-8/h17-18H,9-16H2,1-8H3
InChIKeyGXHKIZPLSQHHIF-UHFFFAOYSA-N
XLogP5.45
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1,1,1-triethoxypropane
CID 2779285
(2S)-2-bromo-1,1,1-triethoxypropane
CID 6932530
2-chloro-1,1,1-triethoxypropane
CID 152680412
1,1,1-triethoxypropan-2-ol
CID 87156976
2-chloro-1,1,1-triethoxy-2-methoxyethane
CID 57235223
3-(1,1,1-triethoxypropan-2-yloxy)dioxasilirane
CID 175708401
1,1,1-trifluoro-2-(propan-2-yldisulfanyl)butane
CID 155242902
diethoxy-methyl-(1,1,1-triethoxypropan-2-yloxy)silane
CID 151989522
2,2,5,5-tetraethoxyhexane
CID 42611383
2-(hydroxymethyl)-3-(triethoxymethyl)butane-1,4-diol
CID 18699503
3-ethoxy-3-ethyl-4-methylhexane
CID 172859093
2-[diethoxy(phosphoroso)methyl]sulfanylacetic acid
CID 87693872

Frequently Asked Questions

What is the IUPAC name of 1,1,1-triethoxy-2-(1,1,1-triethoxybutan-2-yldisulfanyl)butane?
The IUPAC name of 1,1,1-triethoxy-2-(1,1,1-triethoxybutan-2-yldisulfanyl)butane (CID 150368887) is 1,1,1-triethoxy-2-(1,1,1-triethoxybutan-2-yldisulfanyl)butane.
What is the SMILES notation for 1,1,1-triethoxy-2-(1,1,1-triethoxybutan-2-yldisulfanyl)butane?
The canonical SMILES for 1,1,1-triethoxy-2-(1,1,1-triethoxybutan-2-yldisulfanyl)butane is CCOC(OCC)(OCC)C(CC)SSC(CC)C(OCC)(OCC)OCC.
What is the InChIKey of 1,1,1-triethoxy-2-(1,1,1-triethoxybutan-2-yldisulfanyl)butane?
The InChIKey is GXHKIZPLSQHHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O6S2/c1-9-17(19(21-11-3,22-12-4)23-13-5)27-28-18(10-2)20(24-14-6,25-15-7)26-16-8/h17-18H,9-16H2,1-8H3.
What are the key properties of 1,1,1-triethoxy-2-(1,1,1-triethoxybutan-2-yldisulfanyl)butane?
1,1,1-triethoxy-2-(1,1,1-triethoxybutan-2-yldisulfanyl)butane has a molecular weight of 442.68 g/mol, XLogP of 5.45, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-triethoxy-2-(1,1,1-triethoxybutan-2-yldisulfanyl)butane is sourced from PubChem (CID 150368887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).