1,1,1-tributoxy-11-(13,13,13-tributoxytridecan-3-yldisulfanyl)tridecane

C50H102O6S2 — CID 152551528

IUPAC1,1,1-tributoxy-11-(13,13,13-tributoxytridecan-3-yldisulfanyl)tridecane
SMILESCCCCOC(CCCCCCCCCC(CC)SSC(CC)CCCCCCCCCC(OCCCC)(OCCCC)OCCCC)(OCCCC)OCCCC
InChIInChI=1S/C50H102O6S2/c1-9-17-41-51-49(52-42-18-10-2,53-43-19-11-3)39-35-31-27-23-25-29-33-37-47(15-7)57-58-48(16-8)38-34-30-26-24-28-32-36-40-50(54-44-20-12-4,55-45-21-13-5)56-46-22-14-6/h47-48H,9-46H2,1-8H3
InChIKeyYNOXYEBCJADSHV-UHFFFAOYSA-N
MW863.49 g/mol
LogP17.15
Rot. Bonds49

About 1,1,1-tributoxy-11-(13,13,13-tributoxytridecan-3-yldisulfanyl)tridecane

1,1,1-tributoxy-11-(13,13,13-tributoxytridecan-3-yldisulfanyl)tridecane (PubChem CID 152551528) has the molecular formula C50H102O6S2 and a molecular weight of 863.49 g/mol. Its IUPAC name is 1,1,1-tributoxy-11-(13,13,13-tributoxytridecan-3-yldisulfanyl)tridecane.

Molecular Properties

Compound Name1,1,1-tributoxy-11-(13,13,13-tributoxytridecan-3-yldisulfanyl)tridecane
PubChem CID152551528
Molecular FormulaC50H102O6S2
Molecular Weight863.49 g/mol
Exact Mass862.71
IUPAC Name1,1,1-tributoxy-11-(13,13,13-tributoxytridecan-3-yldisulfanyl)tridecane
SMILESCCCCOC(CCCCCCCCCC(CC)SSC(CC)CCCCCCCCCC(OCCCC)(OCCCC)OCCCC)(OCCCC)OCCCC
InChIInChI=1S/C50H102O6S2/c1-9-17-41-51-49(52-42-18-10-2,53-43-19-11-3)39-35-31-27-23-25-29-33-37-47(15-7)57-58-48(16-8)38-34-30-26-24-28-32-36-40-50(54-44-20-12-4,55-45-21-13-5)56-46-22-14-6/h47-48H,9-46H2,1-8H3
InChIKeyYNOXYEBCJADSHV-UHFFFAOYSA-N
XLogP17.15
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds49
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.49
LogP ≤ 517.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 1,1,1-tributoxy-11-(13,13,13-tributoxytridecan-3-yldisulfanyl)tridecane?
The IUPAC name of 1,1,1-tributoxy-11-(13,13,13-tributoxytridecan-3-yldisulfanyl)tridecane (CID 152551528) is 1,1,1-tributoxy-11-(13,13,13-tributoxytridecan-3-yldisulfanyl)tridecane.
What is the SMILES notation for 1,1,1-tributoxy-11-(13,13,13-tributoxytridecan-3-yldisulfanyl)tridecane?
The canonical SMILES for 1,1,1-tributoxy-11-(13,13,13-tributoxytridecan-3-yldisulfanyl)tridecane is CCCCOC(CCCCCCCCCC(CC)SSC(CC)CCCCCCCCCC(OCCCC)(OCCCC)OCCCC)(OCCCC)OCCCC.
What is the InChIKey of 1,1,1-tributoxy-11-(13,13,13-tributoxytridecan-3-yldisulfanyl)tridecane?
The InChIKey is YNOXYEBCJADSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H102O6S2/c1-9-17-41-51-49(52-42-18-10-2,53-43-19-11-3)39-35-31-27-23-25-29-33-37-47(15-7)57-58-48(16-8)38-34-30-26-24-28-32-36-40-50(54-44-20-12-4,55-45-21-13-5)56-46-22-14-6/h47-48H,9-46H2,1-8H3.
What are the key properties of 1,1,1-tributoxy-11-(13,13,13-tributoxytridecan-3-yldisulfanyl)tridecane?
1,1,1-tributoxy-11-(13,13,13-tributoxytridecan-3-yldisulfanyl)tridecane has a molecular weight of 863.49 g/mol, XLogP of 17.15, 49 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-tributoxy-11-(13,13,13-tributoxytridecan-3-yldisulfanyl)tridecane is sourced from PubChem (CID 152551528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).