N-ethoxy-1-[methoxy(phenyl)phosphinothioyl]oxybuta-1,2-dien-1-amine

C13H18NO3PS — CID 57032818

IUPACN-ethoxy-1-[methoxy(phenyl)phosphinothioyl]oxybuta-1,2-dien-1-amine
SMILESCC=C=C(NOCC)OP(=S)(OC)c1ccccc1
InChIInChI=1S/C13H18NO3PS/c1-4-9-13(14-16-5-2)17-18(19,15-3)12-10-7-6-8-11-12/h4,6-8,10-11,14H,5H2,1-3H3
InChIKeyATGROCBUKUORCS-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.84
Rot. Bonds7

About N-ethoxy-1-[methoxy(phenyl)phosphinothioyl]oxybuta-1,2-dien-1-amine

N-ethoxy-1-[methoxy(phenyl)phosphinothioyl]oxybuta-1,2-dien-1-amine (PubChem CID 57032818) has the molecular formula C13H18NO3PS and a molecular weight of 299.33 g/mol. Its IUPAC name is N-ethoxy-1-[methoxy(phenyl)phosphinothioyl]oxybuta-1,2-dien-1-amine.

Molecular Properties

Compound NameN-ethoxy-1-[methoxy(phenyl)phosphinothioyl]oxybuta-1,2-dien-1-amine
PubChem CID57032818
Molecular FormulaC13H18NO3PS
Molecular Weight299.33 g/mol
Exact Mass299.07
IUPAC NameN-ethoxy-1-[methoxy(phenyl)phosphinothioyl]oxybuta-1,2-dien-1-amine
SMILESCC=C=C(NOCC)OP(=S)(OC)c1ccccc1
InChIInChI=1S/C13H18NO3PS/c1-4-9-13(14-16-5-2)17-18(19,15-3)12-10-7-6-8-11-12/h4,6-8,10-11,14H,5H2,1-3H3
InChIKeyATGROCBUKUORCS-UHFFFAOYSA-N
XLogP2.84
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methoxy-phenyl-prop-2-enoxy-sulfanylidene-λ5-phosphane
CID 54357760
(2S)-N-ethoxy-2-phenylbutanamide
CID 94018307
N-ethoxy-3-hydroxy-2-phenylpropanamide
CID 121218721
3-ethoxy-1,1-diphenylurea
CID 162373128
benzyl-methoxy-phenyl-sulfanylidene-lambda5-phosphane
CID 598912
CID 6330936
CID 6330936
methoxy-methyl-phenyl-sulfanylidene-λ5-phosphane
CID 12650712
dibutoxy-phenyl-sulfanylidene-lambda5-phosphane
CID 10968132
N-ethyl-N-[methoxy(phenyl)phosphinothioyl]ethanamine
CID 12584057
phenyl-dipropyl-sulfanylidene-λ5-phosphane
CID 135075774
ethyl (E)-2-(diphenylphosphorylamino)but-2-enoate
CID 12904300
ethyl 2-[methyl(diphenyl)-λ5-phosphanylidene]acetate
CID 11471690

Frequently Asked Questions

What is the IUPAC name of N-ethoxy-1-[methoxy(phenyl)phosphinothioyl]oxybuta-1,2-dien-1-amine?
The IUPAC name of N-ethoxy-1-[methoxy(phenyl)phosphinothioyl]oxybuta-1,2-dien-1-amine (CID 57032818) is N-ethoxy-1-[methoxy(phenyl)phosphinothioyl]oxybuta-1,2-dien-1-amine.
What is the SMILES notation for N-ethoxy-1-[methoxy(phenyl)phosphinothioyl]oxybuta-1,2-dien-1-amine?
The canonical SMILES for N-ethoxy-1-[methoxy(phenyl)phosphinothioyl]oxybuta-1,2-dien-1-amine is CC=C=C(NOCC)OP(=S)(OC)c1ccccc1.
What is the InChIKey of N-ethoxy-1-[methoxy(phenyl)phosphinothioyl]oxybuta-1,2-dien-1-amine?
The InChIKey is ATGROCBUKUORCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO3PS/c1-4-9-13(14-16-5-2)17-18(19,15-3)12-10-7-6-8-11-12/h4,6-8,10-11,14H,5H2,1-3H3.
What are the key properties of N-ethoxy-1-[methoxy(phenyl)phosphinothioyl]oxybuta-1,2-dien-1-amine?
N-ethoxy-1-[methoxy(phenyl)phosphinothioyl]oxybuta-1,2-dien-1-amine has a molecular weight of 299.33 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-1-[methoxy(phenyl)phosphinothioyl]oxybuta-1,2-dien-1-amine is sourced from PubChem (CID 57032818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).