N-bis(4-chlorophenoxy)phosphinothioylcyclohexanamine

C18H20Cl2NO2PS — CID 54118874

IUPACN-bis(4-chlorophenoxy)phosphinothioylcyclohexanamine
SMILESS=P(NC1CCCCC1)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C18H20Cl2NO2PS/c19-14-6-10-17(11-7-14)22-24(25,21-16-4-2-1-3-5-16)23-18-12-8-15(20)9-13-18/h6-13,16H,1-5H2,(H,21,25)
InChIKeyNMFNOQWKGVOSRW-UHFFFAOYSA-N
MW416.31 g/mol
LogP6.60
Rot. Bonds6

About N-bis(4-chlorophenoxy)phosphinothioylcyclohexanamine

N-bis(4-chlorophenoxy)phosphinothioylcyclohexanamine (PubChem CID 54118874) has the molecular formula C18H20Cl2NO2PS and a molecular weight of 416.31 g/mol. Its IUPAC name is N-bis(4-chlorophenoxy)phosphinothioylcyclohexanamine.

Molecular Properties

Compound NameN-bis(4-chlorophenoxy)phosphinothioylcyclohexanamine
PubChem CID54118874
Molecular FormulaC18H20Cl2NO2PS
Molecular Weight416.31 g/mol
Exact Mass415.03
IUPAC NameN-bis(4-chlorophenoxy)phosphinothioylcyclohexanamine
SMILESS=P(NC1CCCCC1)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C18H20Cl2NO2PS/c19-14-6-10-17(11-7-14)22-24(25,21-16-4-2-1-3-5-16)23-18-12-8-15(20)9-13-18/h6-13,16H,1-5H2,(H,21,25)
InChIKeyNMFNOQWKGVOSRW-UHFFFAOYSA-N
XLogP6.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.31
LogP ≤ 56.60
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-bis(4-chlorophenoxy)phosphinothioylcyclohexanamine?
The IUPAC name of N-bis(4-chlorophenoxy)phosphinothioylcyclohexanamine (CID 54118874) is N-bis(4-chlorophenoxy)phosphinothioylcyclohexanamine.
What is the SMILES notation for N-bis(4-chlorophenoxy)phosphinothioylcyclohexanamine?
The canonical SMILES for N-bis(4-chlorophenoxy)phosphinothioylcyclohexanamine is S=P(NC1CCCCC1)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1.
What is the InChIKey of N-bis(4-chlorophenoxy)phosphinothioylcyclohexanamine?
The InChIKey is NMFNOQWKGVOSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2NO2PS/c19-14-6-10-17(11-7-14)22-24(25,21-16-4-2-1-3-5-16)23-18-12-8-15(20)9-13-18/h6-13,16H,1-5H2,(H,21,25).
What are the key properties of N-bis(4-chlorophenoxy)phosphinothioylcyclohexanamine?
N-bis(4-chlorophenoxy)phosphinothioylcyclohexanamine has a molecular weight of 416.31 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis(4-chlorophenoxy)phosphinothioylcyclohexanamine is sourced from PubChem (CID 54118874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).