4-[2-[2-[1-[2-[2-[2,3-bis[2-(2-methoxyethoxy)ethoxy]propoxy]ethoxy]ethoxy]butan-2-yloxy]ethoxy]ethoxy]-1,2-bis[2-(2-methoxyethoxy)ethoxy]butane;methanethiol

C40H84O18S — CID 157198913

IUPAC4-[2-[2-[1-[2-[2-[2,3-bis[2-(2-methoxyethoxy)ethoxy]propoxy]ethoxy]ethoxy]butan-2-yloxy]ethoxy]ethoxy]-1,2-bis[2-(2-methoxyethoxy)ethoxy]butane;methanethiol
SMILESCCC(COCCOCCOCC(COCCOCCOC)OCCOCCOC)OCCOCCOCCC(COCCOCCOC)OCCOCCOC.CS
InChIInChI=1S/C39H80O18.CH4S/c1-6-37(33-51-23-21-49-22-26-54-36-39(57-32-29-48-16-12-43-5)35-53-25-20-46-14-10-41-3)55-30-27-50-18-17-44-8-7-38(56-31-28-47-15-11-42-4)34-52-24-19-45-13-9-40-2;1-2/h37-39H,6-36H2,1-5H3;2H,1H3
InChIKeyAQOMHBPYVPBJDG-UHFFFAOYSA-N
MW885.16 g/mol
LogP2.26
Rot. Bonds51

About 4-[2-[2-[1-[2-[2-[2,3-bis[2-(2-methoxyethoxy)ethoxy]propoxy]ethoxy]ethoxy]butan-2-yloxy]ethoxy]ethoxy]-1,2-bis[2-(2-methoxyethoxy)ethoxy]butane;methanethiol

4-[2-[2-[1-[2-[2-[2,3-bis[2-(2-methoxyethoxy)ethoxy]propoxy]ethoxy]ethoxy]butan-2-yloxy]ethoxy]ethoxy]-1,2-bis[2-(2-methoxyethoxy)ethoxy]butane;methanethiol (PubChem CID 157198913) has the molecular formula C40H84O18S and a molecular weight of 885.16 g/mol. Its IUPAC name is 4-[2-[2-[1-[2-[2-[2,3-bis[2-(2-methoxyethoxy)ethoxy]propoxy]ethoxy]ethoxy]butan-2-yloxy]ethoxy]ethoxy]-1,2-bis[2-(2-methoxyethoxy)ethoxy]butane;methanethiol.

Molecular Properties

Compound Name4-[2-[2-[1-[2-[2-[2,3-bis[2-(2-methoxyethoxy)ethoxy]propoxy]ethoxy]ethoxy]butan-2-yloxy]ethoxy]ethoxy]-1,2-bis[2-(2-methoxyethoxy)ethoxy]butane;methanethiol
PubChem CID157198913
Molecular FormulaC40H84O18S
Molecular Weight885.16 g/mol
Exact Mass884.54
IUPAC Name4-[2-[2-[1-[2-[2-[2,3-bis[2-(2-methoxyethoxy)ethoxy]propoxy]ethoxy]ethoxy]butan-2-yloxy]ethoxy]ethoxy]-1,2-bis[2-(2-methoxyethoxy)ethoxy]butane;methanethiol
SMILESCCC(COCCOCCOCC(COCCOCCOC)OCCOCCOC)OCCOCCOCCC(COCCOCCOC)OCCOCCOC.CS
InChIInChI=1S/C39H80O18.CH4S/c1-6-37(33-51-23-21-49-22-26-54-36-39(57-32-29-48-16-12-43-5)35-53-25-20-46-14-10-41-3)55-30-27-50-18-17-44-8-7-38(56-31-28-47-15-11-42-4)34-52-24-19-45-13-9-40-2;1-2/h37-39H,6-36H2,1-5H3;2H,1H3
InChIKeyAQOMHBPYVPBJDG-UHFFFAOYSA-N
XLogP2.26
TPSA166.14 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds51
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.16
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[2-[2-[1-[2-[2-[2,3-bis[2-(2-methoxyethoxy)ethoxy]propoxy]ethoxy]ethoxy]butan-2-yloxy]ethoxy]ethoxy]-1,2-bis[2-(2-methoxyethoxy)ethoxy]butane;methanethiol with MolForge

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Related Compounds

1-[1-(2-methoxyethoxy)butan-2-yloxy]pentane
CID 165154265
1,2-bis[2-(2-ethoxyethoxy)ethoxy]butane
CID 121246575
1-methoxy-10-(4-octoxy-2-pentoxybutoxy)decane
CID 102089285
[4-(2-methoxyethoxy)-2-[2-(2-methoxyethoxy)ethoxy]butyl] hydrogen carbonate
CID 139923215
4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]butan-1-ol
CID 87736980
[4-(2-ethoxyethoxy)-2-[2-(2-methoxyethoxy)ethoxy]butyl] hydrogen carbonate
CID 139923284
2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]butoxy]ethoxy]ethoxy]ethanol
CID 18724197
1-[1-methoxy-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane
CID 126614147
1-[1,3-bis(2-methoxyethoxy)propan-2-yloxy]-4-methylpentane
CID 158254668
[2-[2-(2-butoxyethoxy)ethoxy]-4-methoxybutyl] hydrogen carbonate
CID 139923197
2-[1-[3-[2-(2-aminoacetyl)oxyethoxy]-4-(2-methoxyethoxy)butoxy]-4-[2,2-bis[2-(2-aminoacetyl)oxyethoxy]ethoxy]butan-2-yl]oxyethyl 2-aminoacetate
CID 54173836
2-[2-(2-methoxyethoxy)ethoxy]-N-methylbutan-1-amine
CID 104566817

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[1-[2-[2-[2,3-bis[2-(2-methoxyethoxy)ethoxy]propoxy]ethoxy]ethoxy]butan-2-yloxy]ethoxy]ethoxy]-1,2-bis[2-(2-methoxyethoxy)ethoxy]butane;methanethiol?
The IUPAC name of 4-[2-[2-[1-[2-[2-[2,3-bis[2-(2-methoxyethoxy)ethoxy]propoxy]ethoxy]ethoxy]butan-2-yloxy]ethoxy]ethoxy]-1,2-bis[2-(2-methoxyethoxy)ethoxy]butane;methanethiol (CID 157198913) is 4-[2-[2-[1-[2-[2-[2,3-bis[2-(2-methoxyethoxy)ethoxy]propoxy]ethoxy]ethoxy]butan-2-yloxy]ethoxy]ethoxy]-1,2-bis[2-(2-methoxyethoxy)ethoxy]butane;methanethiol.
What is the SMILES notation for 4-[2-[2-[1-[2-[2-[2,3-bis[2-(2-methoxyethoxy)ethoxy]propoxy]ethoxy]ethoxy]butan-2-yloxy]ethoxy]ethoxy]-1,2-bis[2-(2-methoxyethoxy)ethoxy]butane;methanethiol?
The canonical SMILES for 4-[2-[2-[1-[2-[2-[2,3-bis[2-(2-methoxyethoxy)ethoxy]propoxy]ethoxy]ethoxy]butan-2-yloxy]ethoxy]ethoxy]-1,2-bis[2-(2-methoxyethoxy)ethoxy]butane;methanethiol is CCC(COCCOCCOCC(COCCOCCOC)OCCOCCOC)OCCOCCOCCC(COCCOCCOC)OCCOCCOC.CS.
What is the InChIKey of 4-[2-[2-[1-[2-[2-[2,3-bis[2-(2-methoxyethoxy)ethoxy]propoxy]ethoxy]ethoxy]butan-2-yloxy]ethoxy]ethoxy]-1,2-bis[2-(2-methoxyethoxy)ethoxy]butane;methanethiol?
The InChIKey is AQOMHBPYVPBJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H80O18.CH4S/c1-6-37(33-51-23-21-49-22-26-54-36-39(57-32-29-48-16-12-43-5)35-53-25-20-46-14-10-41-3)55-30-27-50-18-17-44-8-7-38(56-31-28-47-15-11-42-4)34-52-24-19-45-13-9-40-2;1-2/h37-39H,6-36H2,1-5H3;2H,1H3.
What are the key properties of 4-[2-[2-[1-[2-[2-[2,3-bis[2-(2-methoxyethoxy)ethoxy]propoxy]ethoxy]ethoxy]butan-2-yloxy]ethoxy]ethoxy]-1,2-bis[2-(2-methoxyethoxy)ethoxy]butane;methanethiol?
4-[2-[2-[1-[2-[2-[2,3-bis[2-(2-methoxyethoxy)ethoxy]propoxy]ethoxy]ethoxy]butan-2-yloxy]ethoxy]ethoxy]-1,2-bis[2-(2-methoxyethoxy)ethoxy]butane;methanethiol has a molecular weight of 885.16 g/mol, XLogP of 2.26, 51 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[1-[2-[2-[2,3-bis[2-(2-methoxyethoxy)ethoxy]propoxy]ethoxy]ethoxy]butan-2-yloxy]ethoxy]ethoxy]-1,2-bis[2-(2-methoxyethoxy)ethoxy]butane;methanethiol is sourced from PubChem (CID 157198913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).