benzyl diethoxyphosphorylmethanedithioate

C12H17O3PS2 — CID 10990345

IUPACbenzyl diethoxyphosphorylmethanedithioate
SMILESCCOP(=O)(OCC)C(=S)SCc1ccccc1
InChIInChI=1S/C12H17O3PS2/c1-3-14-16(13,15-4-2)12(17)18-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyNYGBMYHGSPZAOG-UHFFFAOYSA-N
MW304.37 g/mol
LogP4.47
Rot. Bonds7

About benzyl diethoxyphosphorylmethanedithioate

benzyl diethoxyphosphorylmethanedithioate (PubChem CID 10990345) has the molecular formula C12H17O3PS2 and a molecular weight of 304.37 g/mol. Its IUPAC name is benzyl diethoxyphosphorylmethanedithioate.

Molecular Properties

Compound Namebenzyl diethoxyphosphorylmethanedithioate
PubChem CID10990345
Molecular FormulaC12H17O3PS2
Molecular Weight304.37 g/mol
Exact Mass304.04
IUPAC Namebenzyl diethoxyphosphorylmethanedithioate
SMILESCCOP(=O)(OCC)C(=S)SCc1ccccc1
InChIInChI=1S/C12H17O3PS2/c1-3-14-16(13,15-4-2)12(17)18-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyNYGBMYHGSPZAOG-UHFFFAOYSA-N
XLogP4.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl diethoxyphosphorylmethanedithioate?
The IUPAC name of benzyl diethoxyphosphorylmethanedithioate (CID 10990345) is benzyl diethoxyphosphorylmethanedithioate.
What is the SMILES notation for benzyl diethoxyphosphorylmethanedithioate?
The canonical SMILES for benzyl diethoxyphosphorylmethanedithioate is CCOP(=O)(OCC)C(=S)SCc1ccccc1.
What is the InChIKey of benzyl diethoxyphosphorylmethanedithioate?
The InChIKey is NYGBMYHGSPZAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O3PS2/c1-3-14-16(13,15-4-2)12(17)18-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3.
What are the key properties of benzyl diethoxyphosphorylmethanedithioate?
benzyl diethoxyphosphorylmethanedithioate has a molecular weight of 304.37 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl diethoxyphosphorylmethanedithioate is sourced from PubChem (CID 10990345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).