3-phenylpropyl dimethoxyphosphorylmethanedithioate

C12H17O3PS2 — CID 12064353

IUPAC3-phenylpropyl dimethoxyphosphorylmethanedithioate
SMILESCOP(=O)(OC)C(=S)SCCCc1ccccc1
InChIInChI=1S/C12H17O3PS2/c1-14-16(13,15-2)12(17)18-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3
InChIKeySKFAOZIZQGSQOM-UHFFFAOYSA-N
MW304.37 g/mol
LogP4.12
Rot. Bonds7

About 3-phenylpropyl dimethoxyphosphorylmethanedithioate

3-phenylpropyl dimethoxyphosphorylmethanedithioate (PubChem CID 12064353) has the molecular formula C12H17O3PS2 and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-phenylpropyl dimethoxyphosphorylmethanedithioate.

Molecular Properties

Compound Name3-phenylpropyl dimethoxyphosphorylmethanedithioate
PubChem CID12064353
Molecular FormulaC12H17O3PS2
Molecular Weight304.37 g/mol
Exact Mass304.04
IUPAC Name3-phenylpropyl dimethoxyphosphorylmethanedithioate
SMILESCOP(=O)(OC)C(=S)SCCCc1ccccc1
InChIInChI=1S/C12H17O3PS2/c1-14-16(13,15-2)12(17)18-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3
InChIKeySKFAOZIZQGSQOM-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl dimethoxyphosphorylmethanedithioate?
The IUPAC name of 3-phenylpropyl dimethoxyphosphorylmethanedithioate (CID 12064353) is 3-phenylpropyl dimethoxyphosphorylmethanedithioate.
What is the SMILES notation for 3-phenylpropyl dimethoxyphosphorylmethanedithioate?
The canonical SMILES for 3-phenylpropyl dimethoxyphosphorylmethanedithioate is COP(=O)(OC)C(=S)SCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl dimethoxyphosphorylmethanedithioate?
The InChIKey is SKFAOZIZQGSQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O3PS2/c1-14-16(13,15-2)12(17)18-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3.
What are the key properties of 3-phenylpropyl dimethoxyphosphorylmethanedithioate?
3-phenylpropyl dimethoxyphosphorylmethanedithioate has a molecular weight of 304.37 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl dimethoxyphosphorylmethanedithioate is sourced from PubChem (CID 12064353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).