N-diethoxyphosphoryl-1,3-dithiolan-2-imine

C7H14NO3PS2 — CID 13689

IUPACN-diethoxyphosphoryl-1,3-dithiolan-2-imine
SMILESCCOP(=O)(N=C1SCCS1)OCC
InChIInChI=1S/C7H14NO3PS2/c1-3-10-12(9,11-4-2)8-7-13-5-6-14-7/h3-6H2,1-2H3
InChIKeyILBONRFSLATCRE-UHFFFAOYSA-N
MW255.30 g/mol
LogP3.00
Rot. Bonds5

About N-diethoxyphosphoryl-1,3-dithiolan-2-imine

N-diethoxyphosphoryl-1,3-dithiolan-2-imine (PubChem CID 13689) has the molecular formula C7H14NO3PS2 and a molecular weight of 255.30 g/mol. Its IUPAC name is N-diethoxyphosphoryl-1,3-dithiolan-2-imine.

Molecular Properties

Compound NameN-diethoxyphosphoryl-1,3-dithiolan-2-imine
PubChem CID13689
Molecular FormulaC7H14NO3PS2
Molecular Weight255.30 g/mol
Exact Mass255.02
IUPAC NameN-diethoxyphosphoryl-1,3-dithiolan-2-imine
SMILESCCOP(=O)(N=C1SCCS1)OCC
InChIInChI=1S/C7H14NO3PS2/c1-3-10-12(9,11-4-2)8-7-13-5-6-14-7/h3-6H2,1-2H3
InChIKeyILBONRFSLATCRE-UHFFFAOYSA-N
XLogP3.00
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-N-diethoxyphosphoryl-4-methyl-1,3-dithiolan-2-imine
CID 76958107
(Z)-3-(4-chlorophenyl)-N-diethoxyphosphoryl-1,3-thiazetidin-2-imine
CID 14867422
N-diethoxyphosphoryl-1,3-dithietan-2-imine;N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine
CID 129286526
(Z)-N-diethoxyphosphoryl-3-methylbicyclo[2.2.1]heptan-2-imine
CID 6330264
CID 10609899
CID 10609899
ethyl (1E)-N-diethoxyphosphorylmethanimidate
CID 11127522
hexadecakis(oxygen(2-));rhenium;thorium(4+);tetrakis(triethyl phosphate)
CID 139152951
2-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepine
CID 5325113
4-bromo-5-[diethoxyphosphoryl(difluoro)methyl]-2,3-dihydrothiophene
CID 168955398
N-[diethoxyphosphorylimino-(dimethylamino)-ethoxy-λ5-phosphanyl]-N-methylmethanamine
CID 23264675
(3-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepin-2-yl)-trimethylsilane
CID 10783383
bis(diethoxyphosphoryl)methanimine
CID 87803281

Frequently Asked Questions

What is the IUPAC name of N-diethoxyphosphoryl-1,3-dithiolan-2-imine?
The IUPAC name of N-diethoxyphosphoryl-1,3-dithiolan-2-imine (CID 13689) is N-diethoxyphosphoryl-1,3-dithiolan-2-imine.
What is the SMILES notation for N-diethoxyphosphoryl-1,3-dithiolan-2-imine?
The canonical SMILES for N-diethoxyphosphoryl-1,3-dithiolan-2-imine is CCOP(=O)(N=C1SCCS1)OCC.
What is the InChIKey of N-diethoxyphosphoryl-1,3-dithiolan-2-imine?
The InChIKey is ILBONRFSLATCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO3PS2/c1-3-10-12(9,11-4-2)8-7-13-5-6-14-7/h3-6H2,1-2H3.
What are the key properties of N-diethoxyphosphoryl-1,3-dithiolan-2-imine?
N-diethoxyphosphoryl-1,3-dithiolan-2-imine has a molecular weight of 255.30 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-diethoxyphosphoryl-1,3-dithiolan-2-imine is sourced from PubChem (CID 13689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).