2-[2-[2-(2-hydroxyethylsulfanyl)ethyl-(3-methylsulfanylpropyl)amino]ethylsulfanyl]ethanol

C12H27NO2S3 — CID 134464802

IUPAC2-[2-[2-(2-hydroxyethylsulfanyl)ethyl-(3-methylsulfanylpropyl)amino]ethylsulfanyl]ethanol
SMILESCSCCCN(CCSCCO)CCSCCO
InChIInChI=1S/C12H27NO2S3/c1-16-8-2-3-13(4-9-17-11-6-14)5-10-18-12-7-15/h14-15H,2-12H2,1H3
InChIKeyBMASORULHUZDHG-UHFFFAOYSA-N
MW313.55 g/mol
LogP1.49
Rot. Bonds14

About 2-[2-[2-(2-hydroxyethylsulfanyl)ethyl-(3-methylsulfanylpropyl)amino]ethylsulfanyl]ethanol

2-[2-[2-(2-hydroxyethylsulfanyl)ethyl-(3-methylsulfanylpropyl)amino]ethylsulfanyl]ethanol (PubChem CID 134464802) has the molecular formula C12H27NO2S3 and a molecular weight of 313.55 g/mol. Its IUPAC name is 2-[2-[2-(2-hydroxyethylsulfanyl)ethyl-(3-methylsulfanylpropyl)amino]ethylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[2-[2-(2-hydroxyethylsulfanyl)ethyl-(3-methylsulfanylpropyl)amino]ethylsulfanyl]ethanol
PubChem CID134464802
Molecular FormulaC12H27NO2S3
Molecular Weight313.55 g/mol
Exact Mass313.12
IUPAC Name2-[2-[2-(2-hydroxyethylsulfanyl)ethyl-(3-methylsulfanylpropyl)amino]ethylsulfanyl]ethanol
SMILESCSCCCN(CCSCCO)CCSCCO
InChIInChI=1S/C12H27NO2S3/c1-16-8-2-3-13(4-9-17-11-6-14)5-10-18-12-7-15/h14-15H,2-12H2,1H3
InChIKeyBMASORULHUZDHG-UHFFFAOYSA-N
XLogP1.49
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.55
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[2-(2-hydroxyethylsulfanyl)ethyl-(3-methylsulfanylpropyl)amino]ethylsulfanyl]ethanol?
The IUPAC name of 2-[2-[2-(2-hydroxyethylsulfanyl)ethyl-(3-methylsulfanylpropyl)amino]ethylsulfanyl]ethanol (CID 134464802) is 2-[2-[2-(2-hydroxyethylsulfanyl)ethyl-(3-methylsulfanylpropyl)amino]ethylsulfanyl]ethanol.
What is the SMILES notation for 2-[2-[2-(2-hydroxyethylsulfanyl)ethyl-(3-methylsulfanylpropyl)amino]ethylsulfanyl]ethanol?
The canonical SMILES for 2-[2-[2-(2-hydroxyethylsulfanyl)ethyl-(3-methylsulfanylpropyl)amino]ethylsulfanyl]ethanol is CSCCCN(CCSCCO)CCSCCO.
What is the InChIKey of 2-[2-[2-(2-hydroxyethylsulfanyl)ethyl-(3-methylsulfanylpropyl)amino]ethylsulfanyl]ethanol?
The InChIKey is BMASORULHUZDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S3/c1-16-8-2-3-13(4-9-17-11-6-14)5-10-18-12-7-15/h14-15H,2-12H2,1H3.
What are the key properties of 2-[2-[2-(2-hydroxyethylsulfanyl)ethyl-(3-methylsulfanylpropyl)amino]ethylsulfanyl]ethanol?
2-[2-[2-(2-hydroxyethylsulfanyl)ethyl-(3-methylsulfanylpropyl)amino]ethylsulfanyl]ethanol has a molecular weight of 313.55 g/mol, XLogP of 1.49, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-hydroxyethylsulfanyl)ethyl-(3-methylsulfanylpropyl)amino]ethylsulfanyl]ethanol is sourced from PubChem (CID 134464802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).