3-decylsulfanyl-2-[3-[3-(3-decylsulfanyldecan-2-yloxy)propoxy]propoxy]decane

C46H94O3S2 — CID 142755598

IUPAC3-decylsulfanyl-2-[3-[3-(3-decylsulfanyldecan-2-yloxy)propoxy]propoxy]decane
SMILESCCCCCCCCCCSC(CCCCCCC)C(C)OCCCOCCCOC(C)C(CCCCCCC)SCCCCCCCCCC
InChIInChI=1S/C46H94O3S2/c1-7-11-15-19-21-23-27-31-41-50-45(35-29-25-17-13-9-3)43(5)48-39-33-37-47-38-34-40-49-44(6)46(36-30-26-18-14-10-4)51-42-32-28-24-22-20-16-12-8-2/h43-46H,7-42H2,1-6H3
InChIKeyNKUYLZQROXFXBL-UHFFFAOYSA-N
MW759.39 g/mol
LogP15.80
Rot. Bonds44

About 3-decylsulfanyl-2-[3-[3-(3-decylsulfanyldecan-2-yloxy)propoxy]propoxy]decane

3-decylsulfanyl-2-[3-[3-(3-decylsulfanyldecan-2-yloxy)propoxy]propoxy]decane (PubChem CID 142755598) has the molecular formula C46H94O3S2 and a molecular weight of 759.39 g/mol. Its IUPAC name is 3-decylsulfanyl-2-[3-[3-(3-decylsulfanyldecan-2-yloxy)propoxy]propoxy]decane.

Molecular Properties

Compound Name3-decylsulfanyl-2-[3-[3-(3-decylsulfanyldecan-2-yloxy)propoxy]propoxy]decane
PubChem CID142755598
Molecular FormulaC46H94O3S2
Molecular Weight759.39 g/mol
Exact Mass758.66
IUPAC Name3-decylsulfanyl-2-[3-[3-(3-decylsulfanyldecan-2-yloxy)propoxy]propoxy]decane
SMILESCCCCCCCCCCSC(CCCCCCC)C(C)OCCCOCCCOC(C)C(CCCCCCC)SCCCCCCCCCC
InChIInChI=1S/C46H94O3S2/c1-7-11-15-19-21-23-27-31-41-50-45(35-29-25-17-13-9-3)43(5)48-39-33-37-47-38-34-40-49-44(6)46(36-30-26-18-14-10-4)51-42-32-28-24-22-20-16-12-8-2/h43-46H,7-42H2,1-6H3
InChIKeyNKUYLZQROXFXBL-UHFFFAOYSA-N
XLogP15.80
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.39
LogP ≤ 515.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-decylsulfanyl-2-[3-[3-(3-decylsulfanyldecan-2-yloxy)propoxy]propoxy]decane with MolForge

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Related Compounds

[1-carboxy-1-hydroxy-2-[3-(3-undecylsulfanyldodecan-2-yloxy)propoxy]ethyl]-oxophosphanium
CID 154129234
3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941544
3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941541
[carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium
CID 154131748
1-(4-propan-2-yloxybutoxy)tetradecane
CID 167327232
3-[(2S,3R)-3-(8-cyclohexyloctylsulfanyl)decan-2-yl]oxypropoxy-methoxycarbonylphosphinic acid
CID 57263249
3-[(2R,3S)-3-[5-(4-chlorophenoxy)pentylsulfanyl]decan-2-yl]oxypropoxy-hydroxy-oxophosphanium
CID 173330512
1-(3-dodecoxybutoxy)dodecane
CID 173358855
1-(3-octoxypropoxy)nonane
CID 123372111
(2R,3R)-3-chloro-2-[2-(2-hexylsulfanylethoxy)ethoxy]octane
CID 40535153
1,3-didecoxyundecane
CID 142711236
1-(4-octoxyhexoxy)nonane
CID 173430678

Frequently Asked Questions

What is the IUPAC name of 3-decylsulfanyl-2-[3-[3-(3-decylsulfanyldecan-2-yloxy)propoxy]propoxy]decane?
The IUPAC name of 3-decylsulfanyl-2-[3-[3-(3-decylsulfanyldecan-2-yloxy)propoxy]propoxy]decane (CID 142755598) is 3-decylsulfanyl-2-[3-[3-(3-decylsulfanyldecan-2-yloxy)propoxy]propoxy]decane.
What is the SMILES notation for 3-decylsulfanyl-2-[3-[3-(3-decylsulfanyldecan-2-yloxy)propoxy]propoxy]decane?
The canonical SMILES for 3-decylsulfanyl-2-[3-[3-(3-decylsulfanyldecan-2-yloxy)propoxy]propoxy]decane is CCCCCCCCCCSC(CCCCCCC)C(C)OCCCOCCCOC(C)C(CCCCCCC)SCCCCCCCCCC.
What is the InChIKey of 3-decylsulfanyl-2-[3-[3-(3-decylsulfanyldecan-2-yloxy)propoxy]propoxy]decane?
The InChIKey is NKUYLZQROXFXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H94O3S2/c1-7-11-15-19-21-23-27-31-41-50-45(35-29-25-17-13-9-3)43(5)48-39-33-37-47-38-34-40-49-44(6)46(36-30-26-18-14-10-4)51-42-32-28-24-22-20-16-12-8-2/h43-46H,7-42H2,1-6H3.
What are the key properties of 3-decylsulfanyl-2-[3-[3-(3-decylsulfanyldecan-2-yloxy)propoxy]propoxy]decane?
3-decylsulfanyl-2-[3-[3-(3-decylsulfanyldecan-2-yloxy)propoxy]propoxy]decane has a molecular weight of 759.39 g/mol, XLogP of 15.80, 44 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decylsulfanyl-2-[3-[3-(3-decylsulfanyldecan-2-yloxy)propoxy]propoxy]decane is sourced from PubChem (CID 142755598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).