1-diethoxyphosphorylsulfanyl-3-ethylsulfanylpropane

C9H21O3PS2 — CID 6453735

IUPAC1-diethoxyphosphorylsulfanyl-3-ethylsulfanylpropane
SMILESCCOP(=O)(OCC)SCCCSCC
InChIInChI=1S/C9H21O3PS2/c1-4-11-13(10,12-5-2)15-9-7-8-14-6-3/h4-9H2,1-3H3
InChIKeySSVJYIMZBCPYPJ-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.04
Rot. Bonds10

About 1-diethoxyphosphorylsulfanyl-3-ethylsulfanylpropane

1-diethoxyphosphorylsulfanyl-3-ethylsulfanylpropane (PubChem CID 6453735) has the molecular formula C9H21O3PS2 and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-diethoxyphosphorylsulfanyl-3-ethylsulfanylpropane.

Molecular Properties

Compound Name1-diethoxyphosphorylsulfanyl-3-ethylsulfanylpropane
PubChem CID6453735
Molecular FormulaC9H21O3PS2
Molecular Weight272.37 g/mol
Exact Mass272.07
IUPAC Name1-diethoxyphosphorylsulfanyl-3-ethylsulfanylpropane
SMILESCCOP(=O)(OCC)SCCCSCC
InChIInChI=1S/C9H21O3PS2/c1-4-11-13(10,12-5-2)15-9-7-8-14-6-3/h4-9H2,1-3H3
InChIKeySSVJYIMZBCPYPJ-UHFFFAOYSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.04
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphorylsulfanyl-3-ethylsulfanylpropane?
The IUPAC name of 1-diethoxyphosphorylsulfanyl-3-ethylsulfanylpropane (CID 6453735) is 1-diethoxyphosphorylsulfanyl-3-ethylsulfanylpropane.
What is the SMILES notation for 1-diethoxyphosphorylsulfanyl-3-ethylsulfanylpropane?
The canonical SMILES for 1-diethoxyphosphorylsulfanyl-3-ethylsulfanylpropane is CCOP(=O)(OCC)SCCCSCC.
What is the InChIKey of 1-diethoxyphosphorylsulfanyl-3-ethylsulfanylpropane?
The InChIKey is SSVJYIMZBCPYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O3PS2/c1-4-11-13(10,12-5-2)15-9-7-8-14-6-3/h4-9H2,1-3H3.
What are the key properties of 1-diethoxyphosphorylsulfanyl-3-ethylsulfanylpropane?
1-diethoxyphosphorylsulfanyl-3-ethylsulfanylpropane has a molecular weight of 272.37 g/mol, XLogP of 4.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphorylsulfanyl-3-ethylsulfanylpropane is sourced from PubChem (CID 6453735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).