1-(2-diethoxyphosphorylethynylsulfanyl)propane

C9H17O3PS — CID 12534412

IUPAC1-(2-diethoxyphosphorylethynylsulfanyl)propane
SMILESCCCSC#CP(=O)(OCC)OCC
InChIInChI=1S/C9H17O3PS/c1-4-8-14-9-7-13(10,11-5-2)12-6-3/h4-6,8H2,1-3H3
InChIKeyVUSKYJTXFNUMJR-UHFFFAOYSA-N
MW236.27 g/mol
LogP3.31
Rot. Bonds6

About 1-(2-diethoxyphosphorylethynylsulfanyl)propane

1-(2-diethoxyphosphorylethynylsulfanyl)propane (PubChem CID 12534412) has the molecular formula C9H17O3PS and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(2-diethoxyphosphorylethynylsulfanyl)propane.

Molecular Properties

Compound Name1-(2-diethoxyphosphorylethynylsulfanyl)propane
PubChem CID12534412
Molecular FormulaC9H17O3PS
Molecular Weight236.27 g/mol
Exact Mass236.06
IUPAC Name1-(2-diethoxyphosphorylethynylsulfanyl)propane
SMILESCCCSC#CP(=O)(OCC)OCC
InChIInChI=1S/C9H17O3PS/c1-4-8-14-9-7-13(10,11-5-2)12-6-3/h4-6,8H2,1-3H3
InChIKeyVUSKYJTXFNUMJR-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-diethoxyphosphorylethynylsulfanyl)propane?
The IUPAC name of 1-(2-diethoxyphosphorylethynylsulfanyl)propane (CID 12534412) is 1-(2-diethoxyphosphorylethynylsulfanyl)propane.
What is the SMILES notation for 1-(2-diethoxyphosphorylethynylsulfanyl)propane?
The canonical SMILES for 1-(2-diethoxyphosphorylethynylsulfanyl)propane is CCCSC#CP(=O)(OCC)OCC.
What is the InChIKey of 1-(2-diethoxyphosphorylethynylsulfanyl)propane?
The InChIKey is VUSKYJTXFNUMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O3PS/c1-4-8-14-9-7-13(10,11-5-2)12-6-3/h4-6,8H2,1-3H3.
What are the key properties of 1-(2-diethoxyphosphorylethynylsulfanyl)propane?
1-(2-diethoxyphosphorylethynylsulfanyl)propane has a molecular weight of 236.27 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-diethoxyphosphorylethynylsulfanyl)propane is sourced from PubChem (CID 12534412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).