1-[aziridin-1-yl(ethylsulfanyloxy)phosphoryl]aziridine

C6H13N2O2PS — CID 163631829

IUPAC1-[aziridin-1-yl(ethylsulfanyloxy)phosphoryl]aziridine
SMILESCCSOP(=O)(N1CC1)N1CC1
InChIInChI=1S/C6H13N2O2PS/c1-2-12-10-11(9,7-3-4-7)8-5-6-8/h2-6H2,1H3
InChIKeyHWTPUJFSDLRDJC-UHFFFAOYSA-N
MW208.22 g/mol
LogP1.41
Rot. Bonds5

About 1-[aziridin-1-yl(ethylsulfanyloxy)phosphoryl]aziridine

1-[aziridin-1-yl(ethylsulfanyloxy)phosphoryl]aziridine (PubChem CID 163631829) has the molecular formula C6H13N2O2PS and a molecular weight of 208.22 g/mol. Its IUPAC name is 1-[aziridin-1-yl(ethylsulfanyloxy)phosphoryl]aziridine.

Molecular Properties

Compound Name1-[aziridin-1-yl(ethylsulfanyloxy)phosphoryl]aziridine
PubChem CID163631829
Molecular FormulaC6H13N2O2PS
Molecular Weight208.22 g/mol
Exact Mass208.04
IUPAC Name1-[aziridin-1-yl(ethylsulfanyloxy)phosphoryl]aziridine
SMILESCCSOP(=O)(N1CC1)N1CC1
InChIInChI=1S/C6H13N2O2PS/c1-2-12-10-11(9,7-3-4-7)8-5-6-8/h2-6H2,1H3
InChIKeyHWTPUJFSDLRDJC-UHFFFAOYSA-N
XLogP1.41
TPSA32.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[aziridin-1-yl(ethylsulfanyloxy)phosphoryl]aziridine?
The IUPAC name of 1-[aziridin-1-yl(ethylsulfanyloxy)phosphoryl]aziridine (CID 163631829) is 1-[aziridin-1-yl(ethylsulfanyloxy)phosphoryl]aziridine.
What is the SMILES notation for 1-[aziridin-1-yl(ethylsulfanyloxy)phosphoryl]aziridine?
The canonical SMILES for 1-[aziridin-1-yl(ethylsulfanyloxy)phosphoryl]aziridine is CCSOP(=O)(N1CC1)N1CC1.
What is the InChIKey of 1-[aziridin-1-yl(ethylsulfanyloxy)phosphoryl]aziridine?
The InChIKey is HWTPUJFSDLRDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N2O2PS/c1-2-12-10-11(9,7-3-4-7)8-5-6-8/h2-6H2,1H3.
What are the key properties of 1-[aziridin-1-yl(ethylsulfanyloxy)phosphoryl]aziridine?
1-[aziridin-1-yl(ethylsulfanyloxy)phosphoryl]aziridine has a molecular weight of 208.22 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[aziridin-1-yl(ethylsulfanyloxy)phosphoryl]aziridine is sourced from PubChem (CID 163631829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).