1-(2-diethoxyphosphorylethynylsulfanyl)butane

C10H19O3PS — CID 12534413

IUPAC1-(2-diethoxyphosphorylethynylsulfanyl)butane
SMILESCCCCSC#CP(=O)(OCC)OCC
InChIInChI=1S/C10H19O3PS/c1-4-7-9-15-10-8-14(11,12-5-2)13-6-3/h4-7,9H2,1-3H3
InChIKeyYCHWPCHWMWOSCJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.70
Rot. Bonds7

About 1-(2-diethoxyphosphorylethynylsulfanyl)butane

1-(2-diethoxyphosphorylethynylsulfanyl)butane (PubChem CID 12534413) has the molecular formula C10H19O3PS and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-(2-diethoxyphosphorylethynylsulfanyl)butane.

Molecular Properties

Compound Name1-(2-diethoxyphosphorylethynylsulfanyl)butane
PubChem CID12534413
Molecular FormulaC10H19O3PS
Molecular Weight250.30 g/mol
Exact Mass250.08
IUPAC Name1-(2-diethoxyphosphorylethynylsulfanyl)butane
SMILESCCCCSC#CP(=O)(OCC)OCC
InChIInChI=1S/C10H19O3PS/c1-4-7-9-15-10-8-14(11,12-5-2)13-6-3/h4-7,9H2,1-3H3
InChIKeyYCHWPCHWMWOSCJ-UHFFFAOYSA-N
XLogP3.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.70
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)butane?
The IUPAC name of 1-(2-diethoxyphosphorylethynylsulfanyl)butane (CID 12534413) is 1-(2-diethoxyphosphorylethynylsulfanyl)butane.
What is the SMILES notation for 1-(2-diethoxyphosphorylethynylsulfanyl)butane?
The canonical SMILES for 1-(2-diethoxyphosphorylethynylsulfanyl)butane is CCCCSC#CP(=O)(OCC)OCC.
What is the InChIKey of 1-(2-diethoxyphosphorylethynylsulfanyl)butane?
The InChIKey is YCHWPCHWMWOSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O3PS/c1-4-7-9-15-10-8-14(11,12-5-2)13-6-3/h4-7,9H2,1-3H3.
What are the key properties of 1-(2-diethoxyphosphorylethynylsulfanyl)butane?
1-(2-diethoxyphosphorylethynylsulfanyl)butane has a molecular weight of 250.30 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-diethoxyphosphorylethynylsulfanyl)butane is sourced from PubChem (CID 12534413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).