tris(2-hydroxyethyl)azanium isothiocyanate

C7H16N2O3S — CID 138395059

IUPACtris(2-hydroxyethyl)azanium isothiocyanate
SMILESOCC[NH+](CCO)CCO.[N-]=C=S
InChIInChI=1S/C6H15NO3.CNS/c8-4-1-7(2-5-9)3-6-10;2-1-3/h8-10H,1-6H2;/q;-1/p+1
InChIKeyCYOUIDSCAYYSND-UHFFFAOYSA-O
MW208.28 g/mol
LogP-2.49
Rot. Bonds6

About tris(2-hydroxyethyl)azanium isothiocyanate

tris(2-hydroxyethyl)azanium isothiocyanate (PubChem CID 138395059) has the molecular formula C7H16N2O3S and a molecular weight of 208.28 g/mol. Its IUPAC name is tris(2-hydroxyethyl)azanium isothiocyanate.

Molecular Properties

Compound Nametris(2-hydroxyethyl)azanium isothiocyanate
PubChem CID138395059
Molecular FormulaC7H16N2O3S
Molecular Weight208.28 g/mol
Exact Mass208.09
IUPAC Nametris(2-hydroxyethyl)azanium isothiocyanate
SMILESOCC[NH+](CCO)CCO.[N-]=C=S
InChIInChI=1S/C6H15NO3.CNS/c8-4-1-7(2-5-9)3-6-10;2-1-3/h8-10H,1-6H2;/q;-1/p+1
InChIKeyCYOUIDSCAYYSND-UHFFFAOYSA-O
XLogP-2.49
TPSA87.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 5-2.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2-hydroxyethyl)azanium isothiocyanate?
The IUPAC name of tris(2-hydroxyethyl)azanium isothiocyanate (CID 138395059) is tris(2-hydroxyethyl)azanium isothiocyanate.
What is the SMILES notation for tris(2-hydroxyethyl)azanium isothiocyanate?
The canonical SMILES for tris(2-hydroxyethyl)azanium isothiocyanate is OCC[NH+](CCO)CCO.[N-]=C=S.
What is the InChIKey of tris(2-hydroxyethyl)azanium isothiocyanate?
The InChIKey is CYOUIDSCAYYSND-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H15NO3.CNS/c8-4-1-7(2-5-9)3-6-10;2-1-3/h8-10H,1-6H2;/q;-1/p+1.
What are the key properties of tris(2-hydroxyethyl)azanium isothiocyanate?
tris(2-hydroxyethyl)azanium isothiocyanate has a molecular weight of 208.28 g/mol, XLogP of -2.49, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-hydroxyethyl)azanium isothiocyanate is sourced from PubChem (CID 138395059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).