N-diphenoxyphosphinothioylcyclohexanamine

C18H22NO2PS — CID 544513

IUPACN-diphenoxyphosphinothioylcyclohexanamine
SMILESS=P(NC1CCCCC1)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H22NO2PS/c23-22(19-16-10-4-1-5-11-16,20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18/h2-3,6-9,12-16H,1,4-5,10-11H2,(H,19,23)
InChIKeyOKDUAZYMRDVAPO-UHFFFAOYSA-N
MW347.42 g/mol
LogP5.29
Rot. Bonds6

About N-diphenoxyphosphinothioylcyclohexanamine

N-diphenoxyphosphinothioylcyclohexanamine (PubChem CID 544513) has the molecular formula C18H22NO2PS and a molecular weight of 347.42 g/mol. Its IUPAC name is N-diphenoxyphosphinothioylcyclohexanamine.

Molecular Properties

Compound NameN-diphenoxyphosphinothioylcyclohexanamine
PubChem CID544513
Molecular FormulaC18H22NO2PS
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC NameN-diphenoxyphosphinothioylcyclohexanamine
SMILESS=P(NC1CCCCC1)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H22NO2PS/c23-22(19-16-10-4-1-5-11-16,20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18/h2-3,6-9,12-16H,1,4-5,10-11H2,(H,19,23)
InChIKeyOKDUAZYMRDVAPO-UHFFFAOYSA-N
XLogP5.29
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.42
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-diphenoxyphosphinothioylcyclohexanamine?
The IUPAC name of N-diphenoxyphosphinothioylcyclohexanamine (CID 544513) is N-diphenoxyphosphinothioylcyclohexanamine.
What is the SMILES notation for N-diphenoxyphosphinothioylcyclohexanamine?
The canonical SMILES for N-diphenoxyphosphinothioylcyclohexanamine is S=P(NC1CCCCC1)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of N-diphenoxyphosphinothioylcyclohexanamine?
The InChIKey is OKDUAZYMRDVAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO2PS/c23-22(19-16-10-4-1-5-11-16,20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18/h2-3,6-9,12-16H,1,4-5,10-11H2,(H,19,23).
What are the key properties of N-diphenoxyphosphinothioylcyclohexanamine?
N-diphenoxyphosphinothioylcyclohexanamine has a molecular weight of 347.42 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-diphenoxyphosphinothioylcyclohexanamine is sourced from PubChem (CID 544513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).