(4R)-N-diethoxyphosphoryl-4-methyl-1,3-dithiolan-2-imine

C8H16NO3PS2 — CID 76958107

IUPAC(4R)-N-diethoxyphosphoryl-4-methyl-1,3-dithiolan-2-imine
SMILESCCOP(=O)(N=C1SC[C@@H](C)S1)OCC
InChIInChI=1S/C8H16NO3PS2/c1-4-11-13(10,12-5-2)9-8-14-6-7(3)15-8/h7H,4-6H2,1-3H3/t7-/m1/s1
InChIKeyLTQSAUHRSCMPLD-SSDOTTSWSA-N
MW269.33 g/mol
LogP3.39
Rot. Bonds5

About (4R)-N-diethoxyphosphoryl-4-methyl-1,3-dithiolan-2-imine

(4R)-N-diethoxyphosphoryl-4-methyl-1,3-dithiolan-2-imine (PubChem CID 76958107) has the molecular formula C8H16NO3PS2 and a molecular weight of 269.33 g/mol. Its IUPAC name is (4R)-N-diethoxyphosphoryl-4-methyl-1,3-dithiolan-2-imine.

Molecular Properties

Compound Name(4R)-N-diethoxyphosphoryl-4-methyl-1,3-dithiolan-2-imine
PubChem CID76958107
Molecular FormulaC8H16NO3PS2
Molecular Weight269.33 g/mol
Exact Mass269.03
IUPAC Name(4R)-N-diethoxyphosphoryl-4-methyl-1,3-dithiolan-2-imine
SMILESCCOP(=O)(N=C1SC[C@@H](C)S1)OCC
InChIInChI=1S/C8H16NO3PS2/c1-4-11-13(10,12-5-2)9-8-14-6-7(3)15-8/h7H,4-6H2,1-3H3/t7-/m1/s1
InChIKeyLTQSAUHRSCMPLD-SSDOTTSWSA-N
XLogP3.39
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of (4R)-N-diethoxyphosphoryl-4-methyl-1,3-dithiolan-2-imine?
The IUPAC name of (4R)-N-diethoxyphosphoryl-4-methyl-1,3-dithiolan-2-imine (CID 76958107) is (4R)-N-diethoxyphosphoryl-4-methyl-1,3-dithiolan-2-imine.
What is the SMILES notation for (4R)-N-diethoxyphosphoryl-4-methyl-1,3-dithiolan-2-imine?
The canonical SMILES for (4R)-N-diethoxyphosphoryl-4-methyl-1,3-dithiolan-2-imine is CCOP(=O)(N=C1SC[C@@H](C)S1)OCC.
What is the InChIKey of (4R)-N-diethoxyphosphoryl-4-methyl-1,3-dithiolan-2-imine?
The InChIKey is LTQSAUHRSCMPLD-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H16NO3PS2/c1-4-11-13(10,12-5-2)9-8-14-6-7(3)15-8/h7H,4-6H2,1-3H3/t7-/m1/s1.
What are the key properties of (4R)-N-diethoxyphosphoryl-4-methyl-1,3-dithiolan-2-imine?
(4R)-N-diethoxyphosphoryl-4-methyl-1,3-dithiolan-2-imine has a molecular weight of 269.33 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-diethoxyphosphoryl-4-methyl-1,3-dithiolan-2-imine is sourced from PubChem (CID 76958107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).