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

C9H11Cl3NO2PS — CID 3035183

IUPACN-[hydroxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine
SMILESCC(C)NP(O)(=S)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H11Cl3NO2PS/c1-5(2)13-16(14,17)15-9-4-7(11)6(10)3-8(9)12/h3-5H,1-2H3,(H2,13,14,17)
InChIKeyIFPRLVXXXTYJQS-UHFFFAOYSA-N
MW334.59 g/mol
LogP4.24
Rot. Bonds4

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

N-[hydroxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine (PubChem CID 3035183) has the molecular formula C9H11Cl3NO2PS and a molecular weight of 334.59 g/mol. Its IUPAC name is N-[hydroxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine.

Molecular Properties

Compound NameN-[hydroxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine
PubChem CID3035183
Molecular FormulaC9H11Cl3NO2PS
Molecular Weight334.59 g/mol
Exact Mass332.93
IUPAC NameN-[hydroxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine
SMILESCC(C)NP(O)(=S)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H11Cl3NO2PS/c1-5(2)13-16(14,17)15-9-4-7(11)6(10)3-8(9)12/h3-5H,1-2H3,(H2,13,14,17)
InChIKeyIFPRLVXXXTYJQS-UHFFFAOYSA-N
XLogP4.24
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.59
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[hydroxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine?
The IUPAC name of N-[hydroxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine (CID 3035183) is N-[hydroxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine.
What is the SMILES notation for N-[hydroxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine?
The canonical SMILES for N-[hydroxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine is CC(C)NP(O)(=S)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-[hydroxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine?
The InChIKey is IFPRLVXXXTYJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl3NO2PS/c1-5(2)13-16(14,17)15-9-4-7(11)6(10)3-8(9)12/h3-5H,1-2H3,(H2,13,14,17).
What are the key properties of N-[hydroxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine?
N-[hydroxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine has a molecular weight of 334.59 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[hydroxy-(2,4,5-trichlorophenoxy)phosphinothioyl]propan-2-amine is sourced from PubChem (CID 3035183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).