N-diethoxyphosphoryl-1,3-dithietan-2-imine;N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine

C19H34N2O6P2S3 — CID 129286526

IUPACN-diethoxyphosphoryl-1,3-dithietan-2-imine;N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine
SMILESCCOP(=O)(N=C1SCS1)OCC.CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1
InChIInChI=1S/C13H22NO3PS.C6H12NO3PS2/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12;1-3-9-11(8,10-4-2)7-6-12-5-13-6/h7-10H,6H2,1-5H3,(H,14,15);3-5H2,1-2H3
InChIKeyXVLNFXVCAILFRY-UHFFFAOYSA-N
MW544.64 g/mol
LogP7.20
Rot. Bonds12

About N-diethoxyphosphoryl-1,3-dithietan-2-imine;N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine

N-diethoxyphosphoryl-1,3-dithietan-2-imine;N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine (PubChem CID 129286526) has the molecular formula C19H34N2O6P2S3 and a molecular weight of 544.64 g/mol. Its IUPAC name is N-diethoxyphosphoryl-1,3-dithietan-2-imine;N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine.

Molecular Properties

Compound NameN-diethoxyphosphoryl-1,3-dithietan-2-imine;N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine
PubChem CID129286526
Molecular FormulaC19H34N2O6P2S3
Molecular Weight544.64 g/mol
Exact Mass544.11
IUPAC NameN-diethoxyphosphoryl-1,3-dithietan-2-imine;N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine
SMILESCCOP(=O)(N=C1SCS1)OCC.CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1
InChIInChI=1S/C13H22NO3PS.C6H12NO3PS2/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12;1-3-9-11(8,10-4-2)7-6-12-5-13-6/h7-10H,6H2,1-5H3,(H,14,15);3-5H2,1-2H3
InChIKeyXVLNFXVCAILFRY-UHFFFAOYSA-N
XLogP7.20
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-diethoxyphosphoryl-1,3-dithietan-2-imine;N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine?
The IUPAC name of N-diethoxyphosphoryl-1,3-dithietan-2-imine;N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine (CID 129286526) is N-diethoxyphosphoryl-1,3-dithietan-2-imine;N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine.
What is the SMILES notation for N-diethoxyphosphoryl-1,3-dithietan-2-imine;N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine?
The canonical SMILES for N-diethoxyphosphoryl-1,3-dithietan-2-imine;N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine is CCOP(=O)(N=C1SCS1)OCC.CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1.
What is the InChIKey of N-diethoxyphosphoryl-1,3-dithietan-2-imine;N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine?
The InChIKey is XVLNFXVCAILFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22NO3PS.C6H12NO3PS2/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12;1-3-9-11(8,10-4-2)7-6-12-5-13-6/h7-10H,6H2,1-5H3,(H,14,15);3-5H2,1-2H3.
What are the key properties of N-diethoxyphosphoryl-1,3-dithietan-2-imine;N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine?
N-diethoxyphosphoryl-1,3-dithietan-2-imine;N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine has a molecular weight of 544.64 g/mol, XLogP of 7.20, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-diethoxyphosphoryl-1,3-dithietan-2-imine;N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine is sourced from PubChem (CID 129286526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).