1-[2-(2-butoxyethyldisulfanyl)ethoxy]butane;docosane-1-thiol

C34H72O2S3 — CID 174862185

IUPAC1-[2-(2-butoxyethyldisulfanyl)ethoxy]butane;docosane-1-thiol
SMILESCCCCCCCCCCCCCCCCCCCCCCS.CCCCOCCSSCCOCCCC
InChIInChI=1S/C22H46S.C12H26O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23;1-3-5-7-13-9-11-15-16-12-10-14-8-6-4-2/h23H,2-22H2,1H3;3-12H2,1-2H3
InChIKeyRHLOHAUAOYUEDI-UHFFFAOYSA-N
MW609.15 g/mol
LogP12.74
Rot. Bonds33

About 1-[2-(2-butoxyethyldisulfanyl)ethoxy]butane;docosane-1-thiol

1-[2-(2-butoxyethyldisulfanyl)ethoxy]butane;docosane-1-thiol (PubChem CID 174862185) has the molecular formula C34H72O2S3 and a molecular weight of 609.15 g/mol. Its IUPAC name is 1-[2-(2-butoxyethyldisulfanyl)ethoxy]butane;docosane-1-thiol.

Molecular Properties

Compound Name1-[2-(2-butoxyethyldisulfanyl)ethoxy]butane;docosane-1-thiol
PubChem CID174862185
Molecular FormulaC34H72O2S3
Molecular Weight609.15 g/mol
Exact Mass608.47
IUPAC Name1-[2-(2-butoxyethyldisulfanyl)ethoxy]butane;docosane-1-thiol
SMILESCCCCCCCCCCCCCCCCCCCCCCS.CCCCOCCSSCCOCCCC
InChIInChI=1S/C22H46S.C12H26O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23;1-3-5-7-13-9-11-15-16-12-10-14-8-6-4-2/h23H,2-22H2,1H3;3-12H2,1-2H3
InChIKeyRHLOHAUAOYUEDI-UHFFFAOYSA-N
XLogP12.74
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.15
LogP ≤ 512.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-octadecoxyethanethiol
CID 54282852
1-butoxybutane;1-octadecoxyoctadecane
CID 174669460
1-butoxydotriacontane
CID 91693232
decane-1-thiol
CID 8917
octadecane-1-thiol;octane-1-thiol
CID 158706451
decane-1-thiol;undecane-1-thiol
CID 174806736
dodecane-1-thiol
CID 8195
1-(2-methylsulfanylethoxy)hexane
CID 104863791
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
cobalt;dodecane-1-thiol
CID 158588427
1-decoxydocosane
CID 87077677

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethyldisulfanyl)ethoxy]butane;docosane-1-thiol?
The IUPAC name of 1-[2-(2-butoxyethyldisulfanyl)ethoxy]butane;docosane-1-thiol (CID 174862185) is 1-[2-(2-butoxyethyldisulfanyl)ethoxy]butane;docosane-1-thiol.
What is the SMILES notation for 1-[2-(2-butoxyethyldisulfanyl)ethoxy]butane;docosane-1-thiol?
The canonical SMILES for 1-[2-(2-butoxyethyldisulfanyl)ethoxy]butane;docosane-1-thiol is CCCCCCCCCCCCCCCCCCCCCCS.CCCCOCCSSCCOCCCC.
What is the InChIKey of 1-[2-(2-butoxyethyldisulfanyl)ethoxy]butane;docosane-1-thiol?
The InChIKey is RHLOHAUAOYUEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46S.C12H26O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23;1-3-5-7-13-9-11-15-16-12-10-14-8-6-4-2/h23H,2-22H2,1H3;3-12H2,1-2H3.
What are the key properties of 1-[2-(2-butoxyethyldisulfanyl)ethoxy]butane;docosane-1-thiol?
1-[2-(2-butoxyethyldisulfanyl)ethoxy]butane;docosane-1-thiol has a molecular weight of 609.15 g/mol, XLogP of 12.74, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethyldisulfanyl)ethoxy]butane;docosane-1-thiol is sourced from PubChem (CID 174862185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).