2-[aminomethyl-(2-hydroxyethyl)-octyl-λ4-sulfanyl]ethanol

C13H31NO2S — CID 54460830

IUPAC2-[aminomethyl-(2-hydroxyethyl)-octyl-λ4-sulfanyl]ethanol
SMILESCCCCCCCCS(CN)(CCO)CCO
InChIInChI=1S/C13H31NO2S/c1-2-3-4-5-6-7-10-17(13-14,11-8-15)12-9-16/h15-16H,2-14H2,1H3
InChIKeyXBMCRZMRJQFCGP-UHFFFAOYSA-N
MW265.46 g/mol
LogP2.05
Rot. Bonds12

About 2-[aminomethyl-(2-hydroxyethyl)-octyl-λ4-sulfanyl]ethanol

2-[aminomethyl-(2-hydroxyethyl)-octyl-λ4-sulfanyl]ethanol (PubChem CID 54460830) has the molecular formula C13H31NO2S and a molecular weight of 265.46 g/mol. Its IUPAC name is 2-[aminomethyl-(2-hydroxyethyl)-octyl-λ4-sulfanyl]ethanol.

Molecular Properties

Compound Name2-[aminomethyl-(2-hydroxyethyl)-octyl-λ4-sulfanyl]ethanol
PubChem CID54460830
Molecular FormulaC13H31NO2S
Molecular Weight265.46 g/mol
Exact Mass265.21
IUPAC Name2-[aminomethyl-(2-hydroxyethyl)-octyl-λ4-sulfanyl]ethanol
SMILESCCCCCCCCS(CN)(CCO)CCO
InChIInChI=1S/C13H31NO2S/c1-2-3-4-5-6-7-10-17(13-14,11-8-15)12-9-16/h15-16H,2-14H2,1H3
InChIKeyXBMCRZMRJQFCGP-UHFFFAOYSA-N
XLogP2.05
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.46
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[aminomethyl-(2-hydroxyethyl)-octyl-λ4-sulfanyl]ethanol?
The IUPAC name of 2-[aminomethyl-(2-hydroxyethyl)-octyl-λ4-sulfanyl]ethanol (CID 54460830) is 2-[aminomethyl-(2-hydroxyethyl)-octyl-λ4-sulfanyl]ethanol.
What is the SMILES notation for 2-[aminomethyl-(2-hydroxyethyl)-octyl-λ4-sulfanyl]ethanol?
The canonical SMILES for 2-[aminomethyl-(2-hydroxyethyl)-octyl-λ4-sulfanyl]ethanol is CCCCCCCCS(CN)(CCO)CCO.
What is the InChIKey of 2-[aminomethyl-(2-hydroxyethyl)-octyl-λ4-sulfanyl]ethanol?
The InChIKey is XBMCRZMRJQFCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H31NO2S/c1-2-3-4-5-6-7-10-17(13-14,11-8-15)12-9-16/h15-16H,2-14H2,1H3.
What are the key properties of 2-[aminomethyl-(2-hydroxyethyl)-octyl-λ4-sulfanyl]ethanol?
2-[aminomethyl-(2-hydroxyethyl)-octyl-λ4-sulfanyl]ethanol has a molecular weight of 265.46 g/mol, XLogP of 2.05, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[aminomethyl-(2-hydroxyethyl)-octyl-λ4-sulfanyl]ethanol is sourced from PubChem (CID 54460830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).