N-[methoxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine

C10H13Cl3NO2PS — CID 165341866

IUPACN-[methoxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine
SMILESCOP(=S)(NC(C)C)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C10H13Cl3NO2PS/c1-6(2)14-17(18,15-3)16-10-5-8(12)7(11)4-9(10)13/h4-6H,1-3H3,(H,14,18)
InChIKeyGXKQBMWFMGYVQN-UHFFFAOYSA-N
MW348.62 g/mol
LogP4.89
Rot. Bonds5

About N-[methoxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine

N-[methoxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine (PubChem CID 165341866) has the molecular formula C10H13Cl3NO2PS and a molecular weight of 348.62 g/mol. Its IUPAC name is N-[methoxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine.

Molecular Properties

Compound NameN-[methoxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine
PubChem CID165341866
Molecular FormulaC10H13Cl3NO2PS
Molecular Weight348.62 g/mol
Exact Mass346.95
IUPAC NameN-[methoxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine
SMILESCOP(=S)(NC(C)C)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C10H13Cl3NO2PS/c1-6(2)14-17(18,15-3)16-10-5-8(12)7(11)4-9(10)13/h4-6H,1-3H3,(H,14,18)
InChIKeyGXKQBMWFMGYVQN-UHFFFAOYSA-N
XLogP4.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[methoxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine?
The IUPAC name of N-[methoxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine (CID 165341866) is N-[methoxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine.
What is the SMILES notation for N-[methoxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine?
The canonical SMILES for N-[methoxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine is COP(=S)(NC(C)C)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-[methoxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine?
The InChIKey is GXKQBMWFMGYVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl3NO2PS/c1-6(2)14-17(18,15-3)16-10-5-8(12)7(11)4-9(10)13/h4-6H,1-3H3,(H,14,18).
What are the key properties of N-[methoxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine?
N-[methoxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine has a molecular weight of 348.62 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methoxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine is sourced from PubChem (CID 165341866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).