2-[3-[3-(3-methylbutoxy)propyldisulfanyl]propoxy]ethanol

C13H28O3S2 — CID 177289189

IUPAC2-[3-[3-(3-methylbutoxy)propyldisulfanyl]propoxy]ethanol
SMILESCC(C)CCOCCCSSCCCOCCO
InChIInChI=1S/C13H28O3S2/c1-13(2)5-9-15-7-3-11-17-18-12-4-8-16-10-6-14/h13-14H,3-12H2,1-2H3
InChIKeyVDXNGMHMIZKHPE-UHFFFAOYSA-N
MW296.50 g/mol
LogP3.22
Rot. Bonds14

About 2-[3-[3-(3-methylbutoxy)propyldisulfanyl]propoxy]ethanol

2-[3-[3-(3-methylbutoxy)propyldisulfanyl]propoxy]ethanol (PubChem CID 177289189) has the molecular formula C13H28O3S2 and a molecular weight of 296.50 g/mol. Its IUPAC name is 2-[3-[3-(3-methylbutoxy)propyldisulfanyl]propoxy]ethanol.

Molecular Properties

Compound Name2-[3-[3-(3-methylbutoxy)propyldisulfanyl]propoxy]ethanol
PubChem CID177289189
Molecular FormulaC13H28O3S2
Molecular Weight296.50 g/mol
Exact Mass296.15
IUPAC Name2-[3-[3-(3-methylbutoxy)propyldisulfanyl]propoxy]ethanol
SMILESCC(C)CCOCCCSSCCCOCCO
InChIInChI=1S/C13H28O3S2/c1-13(2)5-9-15-7-3-11-17-18-12-4-8-16-10-6-14/h13-14H,3-12H2,1-2H3
InChIKeyVDXNGMHMIZKHPE-UHFFFAOYSA-N
XLogP3.22
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 53.22
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'}

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Related Compounds

2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 6428229
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(8-methylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 139989592
2-[2-[2-[2-[2-(6-methylheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 87339200
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(11-methyldodecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 100929205
2-methanidyl-2-methylpropane;2-(3-methylbutoxy)ethanol;yttrium
CID 166008404
2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid
CID 87749078
2-[2-[2-[2-[2-(3,7-dimethyloctoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 102323659
2-[3-(3-methylbutylamino)propoxy]ethanol
CID 103578781
3-methyl-5-(3-methylbutoxy)pentan-1-ol
CID 175419850
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258
1-[3-[2-[2-[2-[2-[2-[2-[3-[3-[2-[2-[2-[2-[2-[2-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]-3,7,11,15-tetramethylhexadecane
CID 102516230

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-methylbutoxy)propyldisulfanyl]propoxy]ethanol?
The IUPAC name of 2-[3-[3-(3-methylbutoxy)propyldisulfanyl]propoxy]ethanol (CID 177289189) is 2-[3-[3-(3-methylbutoxy)propyldisulfanyl]propoxy]ethanol.
What is the SMILES notation for 2-[3-[3-(3-methylbutoxy)propyldisulfanyl]propoxy]ethanol?
The canonical SMILES for 2-[3-[3-(3-methylbutoxy)propyldisulfanyl]propoxy]ethanol is CC(C)CCOCCCSSCCCOCCO.
What is the InChIKey of 2-[3-[3-(3-methylbutoxy)propyldisulfanyl]propoxy]ethanol?
The InChIKey is VDXNGMHMIZKHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O3S2/c1-13(2)5-9-15-7-3-11-17-18-12-4-8-16-10-6-14/h13-14H,3-12H2,1-2H3.
What are the key properties of 2-[3-[3-(3-methylbutoxy)propyldisulfanyl]propoxy]ethanol?
2-[3-[3-(3-methylbutoxy)propyldisulfanyl]propoxy]ethanol has a molecular weight of 296.50 g/mol, XLogP of 3.22, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-methylbutoxy)propyldisulfanyl]propoxy]ethanol is sourced from PubChem (CID 177289189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).