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

C13H29NO3S3 — CID 134464803

IUPAC2-[3-[bis[2-(2-hydroxyethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol
SMILESOCCSCCCN(CCSCCO)CCSCCO
InChIInChI=1S/C13H29NO3S3/c15-5-11-18-8-1-2-14(3-9-19-12-6-16)4-10-20-13-7-17/h15-17H,1-13H2
InChIKeyIORVJMUILYDXPH-UHFFFAOYSA-N
MW343.58 g/mol
LogP0.86
Rot. Bonds16

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

2-[3-[bis[2-(2-hydroxyethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol (PubChem CID 134464803) has the molecular formula C13H29NO3S3 and a molecular weight of 343.58 g/mol. Its IUPAC name is 2-[3-[bis[2-(2-hydroxyethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[3-[bis[2-(2-hydroxyethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol
PubChem CID134464803
Molecular FormulaC13H29NO3S3
Molecular Weight343.58 g/mol
Exact Mass343.13
IUPAC Name2-[3-[bis[2-(2-hydroxyethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol
SMILESOCCSCCCN(CCSCCO)CCSCCO
InChIInChI=1S/C13H29NO3S3/c15-5-11-18-8-1-2-14(3-9-19-12-6-16)4-10-20-13-7-17/h15-17H,1-13H2
InChIKeyIORVJMUILYDXPH-UHFFFAOYSA-N
XLogP0.86
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.58
LogP ≤ 50.86
H-Bond Donors ≤ 53
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-hydroxyethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol?
The IUPAC name of 2-[3-[bis[2-(2-hydroxyethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol (CID 134464803) is 2-[3-[bis[2-(2-hydroxyethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol.
What is the SMILES notation for 2-[3-[bis[2-(2-hydroxyethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol?
The canonical SMILES for 2-[3-[bis[2-(2-hydroxyethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol is OCCSCCCN(CCSCCO)CCSCCO.
What is the InChIKey of 2-[3-[bis[2-(2-hydroxyethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol?
The InChIKey is IORVJMUILYDXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3S3/c15-5-11-18-8-1-2-14(3-9-19-12-6-16)4-10-20-13-7-17/h15-17H,1-13H2.
What are the key properties of 2-[3-[bis[2-(2-hydroxyethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol?
2-[3-[bis[2-(2-hydroxyethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol has a molecular weight of 343.58 g/mol, XLogP of 0.86, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis[2-(2-hydroxyethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol is sourced from PubChem (CID 134464803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).