benzyl dimethoxyphosphorylmethanedithioate

C10H13O3PS2 — CID 12064352

IUPACbenzyl dimethoxyphosphorylmethanedithioate
SMILESCOP(=O)(OC)C(=S)SCc1ccccc1
InChIInChI=1S/C10H13O3PS2/c1-12-14(11,13-2)10(15)16-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyIRRAVYHGLAQREX-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.69
Rot. Bonds5

About benzyl dimethoxyphosphorylmethanedithioate

benzyl dimethoxyphosphorylmethanedithioate (PubChem CID 12064352) has the molecular formula C10H13O3PS2 and a molecular weight of 276.32 g/mol. Its IUPAC name is benzyl dimethoxyphosphorylmethanedithioate.

Molecular Properties

Compound Namebenzyl dimethoxyphosphorylmethanedithioate
PubChem CID12064352
Molecular FormulaC10H13O3PS2
Molecular Weight276.32 g/mol
Exact Mass276.00
IUPAC Namebenzyl dimethoxyphosphorylmethanedithioate
SMILESCOP(=O)(OC)C(=S)SCc1ccccc1
InChIInChI=1S/C10H13O3PS2/c1-12-14(11,13-2)10(15)16-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyIRRAVYHGLAQREX-UHFFFAOYSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.69
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 dimethoxyphosphorylmethanedithioate?
The IUPAC name of benzyl dimethoxyphosphorylmethanedithioate (CID 12064352) is benzyl dimethoxyphosphorylmethanedithioate.
What is the SMILES notation for benzyl dimethoxyphosphorylmethanedithioate?
The canonical SMILES for benzyl dimethoxyphosphorylmethanedithioate is COP(=O)(OC)C(=S)SCc1ccccc1.
What is the InChIKey of benzyl dimethoxyphosphorylmethanedithioate?
The InChIKey is IRRAVYHGLAQREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13O3PS2/c1-12-14(11,13-2)10(15)16-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of benzyl dimethoxyphosphorylmethanedithioate?
benzyl dimethoxyphosphorylmethanedithioate has a molecular weight of 276.32 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl dimethoxyphosphorylmethanedithioate is sourced from PubChem (CID 12064352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).