2-benzyl-2-diethoxyphosphoryl-1,3-dithiane

C15H23O3PS2 — CID 11484789

IUPAC2-benzyl-2-diethoxyphosphoryl-1,3-dithiane
SMILESCCOP(=O)(OCC)C1(Cc2ccccc2)SCCCS1
InChIInChI=1S/C15H23O3PS2/c1-3-17-19(16,18-4-2)15(20-11-8-12-21-15)13-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3
InChIKeyYDRZLQGRJBBRHK-UHFFFAOYSA-N
MW346.45 g/mol
LogP5.02
Rot. Bonds7

About 2-benzyl-2-diethoxyphosphoryl-1,3-dithiane

2-benzyl-2-diethoxyphosphoryl-1,3-dithiane (PubChem CID 11484789) has the molecular formula C15H23O3PS2 and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-benzyl-2-diethoxyphosphoryl-1,3-dithiane.

Molecular Properties

Compound Name2-benzyl-2-diethoxyphosphoryl-1,3-dithiane
PubChem CID11484789
Molecular FormulaC15H23O3PS2
Molecular Weight346.45 g/mol
Exact Mass346.08
IUPAC Name2-benzyl-2-diethoxyphosphoryl-1,3-dithiane
SMILESCCOP(=O)(OCC)C1(Cc2ccccc2)SCCCS1
InChIInChI=1S/C15H23O3PS2/c1-3-17-19(16,18-4-2)15(20-11-8-12-21-15)13-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3
InChIKeyYDRZLQGRJBBRHK-UHFFFAOYSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.45
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-diethoxyphosphoryl-1,3-dithiane?
The IUPAC name of 2-benzyl-2-diethoxyphosphoryl-1,3-dithiane (CID 11484789) is 2-benzyl-2-diethoxyphosphoryl-1,3-dithiane.
What is the SMILES notation for 2-benzyl-2-diethoxyphosphoryl-1,3-dithiane?
The canonical SMILES for 2-benzyl-2-diethoxyphosphoryl-1,3-dithiane is CCOP(=O)(OCC)C1(Cc2ccccc2)SCCCS1.
What is the InChIKey of 2-benzyl-2-diethoxyphosphoryl-1,3-dithiane?
The InChIKey is YDRZLQGRJBBRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23O3PS2/c1-3-17-19(16,18-4-2)15(20-11-8-12-21-15)13-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3.
What are the key properties of 2-benzyl-2-diethoxyphosphoryl-1,3-dithiane?
2-benzyl-2-diethoxyphosphoryl-1,3-dithiane has a molecular weight of 346.45 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-diethoxyphosphoryl-1,3-dithiane is sourced from PubChem (CID 11484789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).