2-[3-[bis[2-(2-methylsulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol

C15H33NOS5 — CID 89412706

IUPAC2-[3-[bis[2-(2-methylsulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol
SMILESCSCCSCCN(CCCSCCO)CCSCCSC
InChIInChI=1S/C15H33NOS5/c1-18-12-14-21-9-5-16(4-3-8-20-11-7-17)6-10-22-15-13-19-2/h17H,3-15H2,1-2H3
InChIKeySPGDBQOAWDSLKG-UHFFFAOYSA-N
MW403.77 g/mol
LogP3.60
Rot. Bonds18

About 2-[3-[bis[2-(2-methylsulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol

2-[3-[bis[2-(2-methylsulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol (PubChem CID 89412706) has the molecular formula C15H33NOS5 and a molecular weight of 403.77 g/mol. Its IUPAC name is 2-[3-[bis[2-(2-methylsulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[3-[bis[2-(2-methylsulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol
PubChem CID89412706
Molecular FormulaC15H33NOS5
Molecular Weight403.77 g/mol
Exact Mass403.12
IUPAC Name2-[3-[bis[2-(2-methylsulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol
SMILESCSCCSCCN(CCCSCCO)CCSCCSC
InChIInChI=1S/C15H33NOS5/c1-18-12-14-21-9-5-16(4-3-8-20-11-7-17)6-10-22-15-13-19-2/h17H,3-15H2,1-2H3
InChIKeySPGDBQOAWDSLKG-UHFFFAOYSA-N
XLogP3.60
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.77
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis[2-(2-methylsulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol?
The IUPAC name of 2-[3-[bis[2-(2-methylsulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol (CID 89412706) is 2-[3-[bis[2-(2-methylsulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol.
What is the SMILES notation for 2-[3-[bis[2-(2-methylsulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol?
The canonical SMILES for 2-[3-[bis[2-(2-methylsulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol is CSCCSCCN(CCCSCCO)CCSCCSC.
What is the InChIKey of 2-[3-[bis[2-(2-methylsulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol?
The InChIKey is SPGDBQOAWDSLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33NOS5/c1-18-12-14-21-9-5-16(4-3-8-20-11-7-17)6-10-22-15-13-19-2/h17H,3-15H2,1-2H3.
What are the key properties of 2-[3-[bis[2-(2-methylsulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol?
2-[3-[bis[2-(2-methylsulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol has a molecular weight of 403.77 g/mol, XLogP of 3.60, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis[2-(2-methylsulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol is sourced from PubChem (CID 89412706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).