N-diethoxyphosphoryl-1,3-dithietan-2-amine

C6H14NO3PS2 — CID 13363819

IUPACN-diethoxyphosphoryl-1,3-dithietan-2-amine
SMILESCCOP(=O)(NC1SCS1)OCC
InChIInChI=1S/C6H14NO3PS2/c1-3-9-11(8,10-4-2)7-6-12-5-13-6/h6H,3-5H2,1-2H3,(H,7,8)
InChIKeyJTGXDUORQBLRRE-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.48
Rot. Bonds6

About N-diethoxyphosphoryl-1,3-dithietan-2-amine

N-diethoxyphosphoryl-1,3-dithietan-2-amine (PubChem CID 13363819) has the molecular formula C6H14NO3PS2 and a molecular weight of 243.29 g/mol. Its IUPAC name is N-diethoxyphosphoryl-1,3-dithietan-2-amine.

Molecular Properties

Compound NameN-diethoxyphosphoryl-1,3-dithietan-2-amine
PubChem CID13363819
Molecular FormulaC6H14NO3PS2
Molecular Weight243.29 g/mol
Exact Mass243.02
IUPAC NameN-diethoxyphosphoryl-1,3-dithietan-2-amine
SMILESCCOP(=O)(NC1SCS1)OCC
InChIInChI=1S/C6H14NO3PS2/c1-3-9-11(8,10-4-2)7-6-12-5-13-6/h6H,3-5H2,1-2H3,(H,7,8)
InChIKeyJTGXDUORQBLRRE-UHFFFAOYSA-N
XLogP2.48
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-diethoxyphosphorylcyclopentanamine
CID 14195307
(1S,4R)-4-(diethoxyphosphorylamino)cyclohex-2-en-1-ol
CID 10562555
(3S,4S)-4-cyclopropyl-N-diethoxyphosphorylpiperidin-3-amine
CID 67045454
N-[ethoxy(ethyl)phosphoryl]methanamine
CID 165354105
N-[(E)-2-diethoxyphosphorylethenyl]cyclohexanamine
CID 5364903
[(diethoxyphosphinothioylamino)-ethoxyphosphoryl]oxyethane
CID 86748481
1-[bis(iodomethyl)phosphoryloxy]ethane
CID 28223
N-[ethoxy(ethylsulfanyloxy)phosphoryl]ethanamine
CID 173285572
2-chloro-N-diethoxyphosphorylethanamine
CID 11127656
methyl 2-diethoxyphosphorylsulfanylacetate
CID 121232781
(cyclohexylamino)methyl-ethoxyphosphinic acid
CID 88509490
ethyl phosphate;N-methylmethanamine
CID 19985438

Frequently Asked Questions

What is the IUPAC name of N-diethoxyphosphoryl-1,3-dithietan-2-amine?
The IUPAC name of N-diethoxyphosphoryl-1,3-dithietan-2-amine (CID 13363819) is N-diethoxyphosphoryl-1,3-dithietan-2-amine.
What is the SMILES notation for N-diethoxyphosphoryl-1,3-dithietan-2-amine?
The canonical SMILES for N-diethoxyphosphoryl-1,3-dithietan-2-amine is CCOP(=O)(NC1SCS1)OCC.
What is the InChIKey of N-diethoxyphosphoryl-1,3-dithietan-2-amine?
The InChIKey is JTGXDUORQBLRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14NO3PS2/c1-3-9-11(8,10-4-2)7-6-12-5-13-6/h6H,3-5H2,1-2H3,(H,7,8).
What are the key properties of N-diethoxyphosphoryl-1,3-dithietan-2-amine?
N-diethoxyphosphoryl-1,3-dithietan-2-amine has a molecular weight of 243.29 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-diethoxyphosphoryl-1,3-dithietan-2-amine is sourced from PubChem (CID 13363819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).