cyclohexane;1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane

C14H31O3PS2 — CID 23173070

IUPACcyclohexane;1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane
SMILESC1CCCCC1.CCOP(=O)(OCC)SCCSCC
InChIInChI=1S/C8H19O3PS2.C6H12/c1-4-10-12(9,11-5-2)14-8-7-13-6-3;1-2-4-6-5-3-1/h4-8H2,1-3H3;1-6H2
InChIKeyDZBLVVDTMZASFK-UHFFFAOYSA-N
MW342.51 g/mol
LogP5.99
Rot. Bonds9

About cyclohexane;1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane

cyclohexane;1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane (PubChem CID 23173070) has the molecular formula C14H31O3PS2 and a molecular weight of 342.51 g/mol. Its IUPAC name is cyclohexane;1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane.

Molecular Properties

Compound Namecyclohexane;1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane
PubChem CID23173070
Molecular FormulaC14H31O3PS2
Molecular Weight342.51 g/mol
Exact Mass342.15
IUPAC Namecyclohexane;1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane
SMILESC1CCCCC1.CCOP(=O)(OCC)SCCSCC
InChIInChI=1S/C8H19O3PS2.C6H12/c1-4-10-12(9,11-5-2)14-8-7-13-6-3;1-2-4-6-5-3-1/h4-8H2,1-3H3;1-6H2
InChIKeyDZBLVVDTMZASFK-UHFFFAOYSA-N
XLogP5.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.51
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexane;1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane?
The IUPAC name of cyclohexane;1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane (CID 23173070) is cyclohexane;1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane.
What is the SMILES notation for cyclohexane;1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane?
The canonical SMILES for cyclohexane;1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane is C1CCCCC1.CCOP(=O)(OCC)SCCSCC.
What is the InChIKey of cyclohexane;1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane?
The InChIKey is DZBLVVDTMZASFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O3PS2.C6H12/c1-4-10-12(9,11-5-2)14-8-7-13-6-3;1-2-4-6-5-3-1/h4-8H2,1-3H3;1-6H2.
What are the key properties of cyclohexane;1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane?
cyclohexane;1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane has a molecular weight of 342.51 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane is sourced from PubChem (CID 23173070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).