ethyl (1E)-N-dihydroxyphosphinothioyloxy-2-methoxyethanimidate

C5H12NO5PS — CID 88700448

IUPACethyl (1E)-N-dihydroxyphosphinothioyloxy-2-methoxyethanimidate
SMILESCCO/C(COC)=N/OP(O)(O)=S
InChIInChI=1S/C5H12NO5PS/c1-3-10-5(4-9-2)6-11-12(7,8)13/h3-4H2,1-2H3,(H2,7,8,13)/b6-5+
InChIKeyMTGRFUOTCUZYGI-AATRIKPKSA-N
MW229.19 g/mol
LogP0.21
Rot. Bonds5

About ethyl (1E)-N-dihydroxyphosphinothioyloxy-2-methoxyethanimidate

ethyl (1E)-N-dihydroxyphosphinothioyloxy-2-methoxyethanimidate (PubChem CID 88700448) has the molecular formula C5H12NO5PS and a molecular weight of 229.19 g/mol. Its IUPAC name is ethyl (1E)-N-dihydroxyphosphinothioyloxy-2-methoxyethanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-dihydroxyphosphinothioyloxy-2-methoxyethanimidate
PubChem CID88700448
Molecular FormulaC5H12NO5PS
Molecular Weight229.19 g/mol
Exact Mass229.02
IUPAC Nameethyl (1E)-N-dihydroxyphosphinothioyloxy-2-methoxyethanimidate
SMILESCCO/C(COC)=N/OP(O)(O)=S
InChIInChI=1S/C5H12NO5PS/c1-3-10-5(4-9-2)6-11-12(7,8)13/h3-4H2,1-2H3,(H2,7,8,13)/b6-5+
InChIKeyMTGRFUOTCUZYGI-AATRIKPKSA-N
XLogP0.21
TPSA80.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl N-dihydroxyphosphinothioyloxyethanimidate
CID 88700961
CID 172843337
CID 172843337
ethoxy-dihydroxy-sulfanylidene-λ5-phosphane;dihydrochloride
CID 88641033
ethyl 2-amino-2-(2-methoxyacetyl)oxyiminoacetate
CID 112756193
ethyl N'-methoxycarbamimidate
CID 20872274
diethyl N,N'-dihydroxypropanediimidate
CID 174681376
azane;dihydroxy-methoxy-sulfanylidene-λ5-phosphane
CID 174843642
ethyl 2-(methoxymethyl)prop-2-enoate
CID 20770134
ethoxy-dihydroxy-sulfanylidene-λ5-phosphane;propane-1,3-diamine;dihydrate
CID 174642469
dimethyl hydrogen phosphate;ethyl prop-2-enoate
CID 87182550
propane;tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173222318
alumane;methoxyethane;hydrofluoride
CID 173390601

Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-dihydroxyphosphinothioyloxy-2-methoxyethanimidate?
The IUPAC name of ethyl (1E)-N-dihydroxyphosphinothioyloxy-2-methoxyethanimidate (CID 88700448) is ethyl (1E)-N-dihydroxyphosphinothioyloxy-2-methoxyethanimidate.
What is the SMILES notation for ethyl (1E)-N-dihydroxyphosphinothioyloxy-2-methoxyethanimidate?
The canonical SMILES for ethyl (1E)-N-dihydroxyphosphinothioyloxy-2-methoxyethanimidate is CCO/C(COC)=N/OP(O)(O)=S.
What is the InChIKey of ethyl (1E)-N-dihydroxyphosphinothioyloxy-2-methoxyethanimidate?
The InChIKey is MTGRFUOTCUZYGI-AATRIKPKSA-N. The full InChI is InChI=1S/C5H12NO5PS/c1-3-10-5(4-9-2)6-11-12(7,8)13/h3-4H2,1-2H3,(H2,7,8,13)/b6-5+.
What are the key properties of ethyl (1E)-N-dihydroxyphosphinothioyloxy-2-methoxyethanimidate?
ethyl (1E)-N-dihydroxyphosphinothioyloxy-2-methoxyethanimidate has a molecular weight of 229.19 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-dihydroxyphosphinothioyloxy-2-methoxyethanimidate is sourced from PubChem (CID 88700448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).