(carbamimidoyldisulfanyl)methyl-ethoxyphosphinic acid

C4H11N2O3PS2 — CID 3057428

IUPAC(carbamimidoyldisulfanyl)methyl-ethoxyphosphinic acid
SMILES[H]/N=C(\N)SSCP(=O)(O)OCC
InChIInChI=1S/C4H11N2O3PS2/c1-2-9-10(7,8)3-11-12-4(5)6/h2-3H2,1H3,(H3,5,6)(H,7,8)
InChIKeyJKLLEDNDRVCGGN-UHFFFAOYSA-N
MW230.25 g/mol
LogP1.44
Rot. Bonds5

About (carbamimidoyldisulfanyl)methyl-ethoxyphosphinic acid

(carbamimidoyldisulfanyl)methyl-ethoxyphosphinic acid (PubChem CID 3057428) has the molecular formula C4H11N2O3PS2 and a molecular weight of 230.25 g/mol. Its IUPAC name is (carbamimidoyldisulfanyl)methyl-ethoxyphosphinic acid.

Molecular Properties

Compound Name(carbamimidoyldisulfanyl)methyl-ethoxyphosphinic acid
PubChem CID3057428
Molecular FormulaC4H11N2O3PS2
Molecular Weight230.25 g/mol
Exact Mass229.99
IUPAC Name(carbamimidoyldisulfanyl)methyl-ethoxyphosphinic acid
SMILES[H]/N=C(\N)SSCP(=O)(O)OCC
InChIInChI=1S/C4H11N2O3PS2/c1-2-9-10(7,8)3-11-12-4(5)6/h2-3H2,1H3,(H3,5,6)(H,7,8)
InChIKeyJKLLEDNDRVCGGN-UHFFFAOYSA-N
XLogP1.44
TPSA96.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

alumane;tris(ethyl dihydrogen phosphate)
CID 173189565
alumane;ethyl dihydrogen phosphate
CID 173113989
azane;bis(ethyl dihydrogen phosphate)
CID 174611775
CID 87495286
CID 87495286
potassium;tris(ethyl dihydrogen phosphate);hydride
CID 173395794
ethyl dihydrogen phosphate;trimethyl phosphate
CID 160912301
CID 87274277
CID 87274277
diethylphosphorylmethyl carbamimidothioate;hydrochloride
CID 2840069
ethyl dihydrogen phosphate;N-methylmethanamine
CID 88518083
methyl carbamimidothioate;methyl dihydrogen phosphate
CID 71427265
ethoxy(fluoromethyl)phosphinic acid
CID 150160120
carbamimidoylsulfanylmethyl(chloromethyl)phosphinic acid
CID 4318478

Frequently Asked Questions

What is the IUPAC name of (carbamimidoyldisulfanyl)methyl-ethoxyphosphinic acid?
The IUPAC name of (carbamimidoyldisulfanyl)methyl-ethoxyphosphinic acid (CID 3057428) is (carbamimidoyldisulfanyl)methyl-ethoxyphosphinic acid.
What is the SMILES notation for (carbamimidoyldisulfanyl)methyl-ethoxyphosphinic acid?
The canonical SMILES for (carbamimidoyldisulfanyl)methyl-ethoxyphosphinic acid is [H]/N=C(\N)SSCP(=O)(O)OCC.
What is the InChIKey of (carbamimidoyldisulfanyl)methyl-ethoxyphosphinic acid?
The InChIKey is JKLLEDNDRVCGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N2O3PS2/c1-2-9-10(7,8)3-11-12-4(5)6/h2-3H2,1H3,(H3,5,6)(H,7,8).
What are the key properties of (carbamimidoyldisulfanyl)methyl-ethoxyphosphinic acid?
(carbamimidoyldisulfanyl)methyl-ethoxyphosphinic acid has a molecular weight of 230.25 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (carbamimidoyldisulfanyl)methyl-ethoxyphosphinic acid is sourced from PubChem (CID 3057428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).