2-diethoxyphosphoryl-1-methylsulfanylethanamine

C7H18NO3PS — CID 175798762

IUPAC2-diethoxyphosphoryl-1-methylsulfanylethanamine
SMILESCCOP(=O)(CC(N)SC)OCC
InChIInChI=1S/C7H18NO3PS/c1-4-10-12(9,11-5-2)6-7(8)13-3/h7H,4-6,8H2,1-3H3
InChIKeyVZJXBZMVUCESGJ-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.90
Rot. Bonds7

About 2-diethoxyphosphoryl-1-methylsulfanylethanamine

2-diethoxyphosphoryl-1-methylsulfanylethanamine (PubChem CID 175798762) has the molecular formula C7H18NO3PS and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-1-methylsulfanylethanamine.

Molecular Properties

Compound Name2-diethoxyphosphoryl-1-methylsulfanylethanamine
PubChem CID175798762
Molecular FormulaC7H18NO3PS
Molecular Weight227.27 g/mol
Exact Mass227.07
IUPAC Name2-diethoxyphosphoryl-1-methylsulfanylethanamine
SMILESCCOP(=O)(CC(N)SC)OCC
InChIInChI=1S/C7H18NO3PS/c1-4-10-12(9,11-5-2)6-7(8)13-3/h7H,4-6,8H2,1-3H3
InChIKeyVZJXBZMVUCESGJ-UHFFFAOYSA-N
XLogP1.90
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-diethoxyphosphoryl-1,1-difluoropropan-2-amine
CID 102408421
1,1,2-tris(diethoxyphosphoryl)ethane
CID 10160299
lithium diethoxyphosphorylmethanesulfonate
CID 23683927
2-diethoxyphosphoryl-1-(4-fluorophenyl)ethanamine
CID 12749368
2-diethoxyphosphoryl-1-(furan-2-yl)ethanamine
CID 72796397
(2R)-1-diethoxyphosphoryl-2-fluorohexane
CID 125470992
4-(diethoxyphosphorylmethyl)octane
CID 102507048
N-(diethoxyphosphorylmethyl)propan-2-amine
CID 12633666
1-diethoxyphosphorylethanamine
CID 5149858
3-(diethoxyphosphorylmethyl)heptane
CID 13197361
(1R)-1-diethoxyphosphoryl-3-methylsulfanylpropan-1-amine
CID 12524631
ethyl 2-(diethoxyphosphorylmethyl)-4-oxohexanoate
CID 132563183

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-1-methylsulfanylethanamine?
The IUPAC name of 2-diethoxyphosphoryl-1-methylsulfanylethanamine (CID 175798762) is 2-diethoxyphosphoryl-1-methylsulfanylethanamine.
What is the SMILES notation for 2-diethoxyphosphoryl-1-methylsulfanylethanamine?
The canonical SMILES for 2-diethoxyphosphoryl-1-methylsulfanylethanamine is CCOP(=O)(CC(N)SC)OCC.
What is the InChIKey of 2-diethoxyphosphoryl-1-methylsulfanylethanamine?
The InChIKey is VZJXBZMVUCESGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18NO3PS/c1-4-10-12(9,11-5-2)6-7(8)13-3/h7H,4-6,8H2,1-3H3.
What are the key properties of 2-diethoxyphosphoryl-1-methylsulfanylethanamine?
2-diethoxyphosphoryl-1-methylsulfanylethanamine has a molecular weight of 227.27 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-1-methylsulfanylethanamine is sourced from PubChem (CID 175798762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).