S-[amino(prop-2-enoxy)phosphoryl] 2-(aminomethoxy)ethanethioate

C6H13N2O4PS — CID 88832126

IUPACS-[amino(prop-2-enoxy)phosphoryl] 2-(aminomethoxy)ethanethioate
SMILESC=CCOP(N)(=O)SC(=O)COCN
InChIInChI=1S/C6H13N2O4PS/c1-2-3-12-13(8,10)14-6(9)4-11-5-7/h2H,1,3-5,7H2,(H2,8,10)
InChIKeyVESMOJQDQBNTPK-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.45
Rot. Bonds7

About S-[amino(prop-2-enoxy)phosphoryl] 2-(aminomethoxy)ethanethioate

S-[amino(prop-2-enoxy)phosphoryl] 2-(aminomethoxy)ethanethioate (PubChem CID 88832126) has the molecular formula C6H13N2O4PS and a molecular weight of 240.22 g/mol. Its IUPAC name is S-[amino(prop-2-enoxy)phosphoryl] 2-(aminomethoxy)ethanethioate.

Molecular Properties

Compound NameS-[amino(prop-2-enoxy)phosphoryl] 2-(aminomethoxy)ethanethioate
PubChem CID88832126
Molecular FormulaC6H13N2O4PS
Molecular Weight240.22 g/mol
Exact Mass240.03
IUPAC NameS-[amino(prop-2-enoxy)phosphoryl] 2-(aminomethoxy)ethanethioate
SMILESC=CCOP(N)(=O)SC(=O)COCN
InChIInChI=1S/C6H13N2O4PS/c1-2-3-12-13(8,10)14-6(9)4-11-5-7/h2H,1,3-5,7H2,(H2,8,10)
InChIKeyVESMOJQDQBNTPK-UHFFFAOYSA-N
XLogP0.45
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-bis(prop-2-enoxy)phosphorylprop-2-en-1-one
CID 141060498
2-bis(prop-2-enoxy)phosphorylprop-2-enoic acid
CID 19024375
methane;prop-2-enyl dihydrogen phosphate
CID 87755414
carbonochloridic acid;prop-2-enyl dihydrogen phosphate
CID 174647685
disodium bis(carboxy(prop-2-enoxy)phosphinate)
CID 173451662
disodium;prop-2-enyl phosphate
CID 87157623
trisodium;hydride;phosphoric acid;prop-2-enyl dihydrogen phosphate
CID 174828958
2-[hydroxy(prop-2-enoxy)phosphoryl]oxyethyl 2-methylprop-2-enoate
CID 88502358
methoxycarbonyl(prop-2-enoxy)phosphinic acid
CID 130449055
2-aminoacetic acid;methane;3-prop-2-enoxyprop-1-ene;hydrofluoride
CID 174873237
zinc prop-2-enyl phosphate
CID 87515855
hydroxylamine;prop-2-enyl nitrate
CID 173242040

Frequently Asked Questions

What is the IUPAC name of S-[amino(prop-2-enoxy)phosphoryl] 2-(aminomethoxy)ethanethioate?
The IUPAC name of S-[amino(prop-2-enoxy)phosphoryl] 2-(aminomethoxy)ethanethioate (CID 88832126) is S-[amino(prop-2-enoxy)phosphoryl] 2-(aminomethoxy)ethanethioate.
What is the SMILES notation for S-[amino(prop-2-enoxy)phosphoryl] 2-(aminomethoxy)ethanethioate?
The canonical SMILES for S-[amino(prop-2-enoxy)phosphoryl] 2-(aminomethoxy)ethanethioate is C=CCOP(N)(=O)SC(=O)COCN.
What is the InChIKey of S-[amino(prop-2-enoxy)phosphoryl] 2-(aminomethoxy)ethanethioate?
The InChIKey is VESMOJQDQBNTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N2O4PS/c1-2-3-12-13(8,10)14-6(9)4-11-5-7/h2H,1,3-5,7H2,(H2,8,10).
What are the key properties of S-[amino(prop-2-enoxy)phosphoryl] 2-(aminomethoxy)ethanethioate?
S-[amino(prop-2-enoxy)phosphoryl] 2-(aminomethoxy)ethanethioate has a molecular weight of 240.22 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[amino(prop-2-enoxy)phosphoryl] 2-(aminomethoxy)ethanethioate is sourced from PubChem (CID 88832126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).