bis(N-ethylethanamine);1-hydroxypropan-2-ylsulfanylphosphonous acid

C11H31N2O3PS — CID 172788863

IUPACbis(N-ethylethanamine);1-hydroxypropan-2-ylsulfanylphosphonous acid
SMILESCC(CO)SP(O)O.CCNCC.CCNCC
InChIInChI=1S/2C4H11N.C3H9O3PS/c2*1-3-5-4-2;1-3(2-4)8-7(5)6/h2*5H,3-4H2,1-2H3;3-6H,2H2,1H3
InChIKeyPGYLMBMZZMBSPQ-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.54
Rot. Bonds7

About bis(N-ethylethanamine);1-hydroxypropan-2-ylsulfanylphosphonous acid

bis(N-ethylethanamine);1-hydroxypropan-2-ylsulfanylphosphonous acid (PubChem CID 172788863) has the molecular formula C11H31N2O3PS and a molecular weight of 302.42 g/mol. Its IUPAC name is bis(N-ethylethanamine);1-hydroxypropan-2-ylsulfanylphosphonous acid.

Molecular Properties

Compound Namebis(N-ethylethanamine);1-hydroxypropan-2-ylsulfanylphosphonous acid
PubChem CID172788863
Molecular FormulaC11H31N2O3PS
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC Namebis(N-ethylethanamine);1-hydroxypropan-2-ylsulfanylphosphonous acid
SMILESCC(CO)SP(O)O.CCNCC.CCNCC
InChIInChI=1S/2C4H11N.C3H9O3PS/c2*1-3-5-4-2;1-3(2-4)8-7(5)6/h2*5H,3-4H2,1-2H3;3-6H,2H2,1H3
InChIKeyPGYLMBMZZMBSPQ-UHFFFAOYSA-N
XLogP1.54
TPSA84.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(N-ethylethanamine);1-hydroxypropan-2-ylsulfanylphosphonous acid?
The IUPAC name of bis(N-ethylethanamine);1-hydroxypropan-2-ylsulfanylphosphonous acid (CID 172788863) is bis(N-ethylethanamine);1-hydroxypropan-2-ylsulfanylphosphonous acid.
What is the SMILES notation for bis(N-ethylethanamine);1-hydroxypropan-2-ylsulfanylphosphonous acid?
The canonical SMILES for bis(N-ethylethanamine);1-hydroxypropan-2-ylsulfanylphosphonous acid is CC(CO)SP(O)O.CCNCC.CCNCC.
What is the InChIKey of bis(N-ethylethanamine);1-hydroxypropan-2-ylsulfanylphosphonous acid?
The InChIKey is PGYLMBMZZMBSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H11N.C3H9O3PS/c2*1-3-5-4-2;1-3(2-4)8-7(5)6/h2*5H,3-4H2,1-2H3;3-6H,2H2,1H3.
What are the key properties of bis(N-ethylethanamine);1-hydroxypropan-2-ylsulfanylphosphonous acid?
bis(N-ethylethanamine);1-hydroxypropan-2-ylsulfanylphosphonous acid has a molecular weight of 302.42 g/mol, XLogP of 1.54, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-ethylethanamine);1-hydroxypropan-2-ylsulfanylphosphonous acid is sourced from PubChem (CID 172788863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).