2-(diethoxyphosphorylsulfanylmethylsulfanyl)-2-methylpropane

C9H21O3PS2 — CID 13084212

IUPAC2-(diethoxyphosphorylsulfanylmethylsulfanyl)-2-methylpropane
SMILESCCOP(=O)(OCC)SCSC(C)(C)C
InChIInChI=1S/C9H21O3PS2/c1-6-11-13(10,12-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3
InChIKeyULQPHYVGZGUIJR-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.39
Rot. Bonds7

About 2-(diethoxyphosphorylsulfanylmethylsulfanyl)-2-methylpropane

2-(diethoxyphosphorylsulfanylmethylsulfanyl)-2-methylpropane (PubChem CID 13084212) has the molecular formula C9H21O3PS2 and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-(diethoxyphosphorylsulfanylmethylsulfanyl)-2-methylpropane.

Molecular Properties

Compound Name2-(diethoxyphosphorylsulfanylmethylsulfanyl)-2-methylpropane
PubChem CID13084212
Molecular FormulaC9H21O3PS2
Molecular Weight272.37 g/mol
Exact Mass272.07
IUPAC Name2-(diethoxyphosphorylsulfanylmethylsulfanyl)-2-methylpropane
SMILESCCOP(=O)(OCC)SCSC(C)(C)C
InChIInChI=1S/C9H21O3PS2/c1-6-11-13(10,12-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3
InChIKeyULQPHYVGZGUIJR-UHFFFAOYSA-N
XLogP4.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diethoxyphosphorylsulfanylmethylsulfanyl)-2-methylpropane?
The IUPAC name of 2-(diethoxyphosphorylsulfanylmethylsulfanyl)-2-methylpropane (CID 13084212) is 2-(diethoxyphosphorylsulfanylmethylsulfanyl)-2-methylpropane.
What is the SMILES notation for 2-(diethoxyphosphorylsulfanylmethylsulfanyl)-2-methylpropane?
The canonical SMILES for 2-(diethoxyphosphorylsulfanylmethylsulfanyl)-2-methylpropane is CCOP(=O)(OCC)SCSC(C)(C)C.
What is the InChIKey of 2-(diethoxyphosphorylsulfanylmethylsulfanyl)-2-methylpropane?
The InChIKey is ULQPHYVGZGUIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O3PS2/c1-6-11-13(10,12-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3.
What are the key properties of 2-(diethoxyphosphorylsulfanylmethylsulfanyl)-2-methylpropane?
2-(diethoxyphosphorylsulfanylmethylsulfanyl)-2-methylpropane has a molecular weight of 272.37 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxyphosphorylsulfanylmethylsulfanyl)-2-methylpropane is sourced from PubChem (CID 13084212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).