2-diethoxyphosphoryl-1-(1,3-thiazol-4-yl)ethanol

C9H16NO4PS — CID 91400840

IUPAC2-diethoxyphosphoryl-1-(1,3-thiazol-4-yl)ethanol
SMILESCCOP(=O)(CC(O)c1cscn1)OCC
InChIInChI=1S/C9H16NO4PS/c1-3-13-15(12,14-4-2)5-9(11)8-6-16-7-10-8/h6-7,9,11H,3-5H2,1-2H3
InChIKeyIBMHRHLHMXNXEH-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.44
Rot. Bonds7

About 2-diethoxyphosphoryl-1-(1,3-thiazol-4-yl)ethanol

2-diethoxyphosphoryl-1-(1,3-thiazol-4-yl)ethanol (PubChem CID 91400840) has the molecular formula C9H16NO4PS and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-1-(1,3-thiazol-4-yl)ethanol.

Molecular Properties

Compound Name2-diethoxyphosphoryl-1-(1,3-thiazol-4-yl)ethanol
PubChem CID91400840
Molecular FormulaC9H16NO4PS
Molecular Weight265.27 g/mol
Exact Mass265.05
IUPAC Name2-diethoxyphosphoryl-1-(1,3-thiazol-4-yl)ethanol
SMILESCCOP(=O)(CC(O)c1cscn1)OCC
InChIInChI=1S/C9H16NO4PS/c1-3-13-15(12,14-4-2)5-9(11)8-6-16-7-10-8/h6-7,9,11H,3-5H2,1-2H3
InChIKeyIBMHRHLHMXNXEH-UHFFFAOYSA-N
XLogP2.44
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-diethoxyphosphoryl-1-(1,3-thiazol-4-yl)ethanol?
The IUPAC name of 2-diethoxyphosphoryl-1-(1,3-thiazol-4-yl)ethanol (CID 91400840) is 2-diethoxyphosphoryl-1-(1,3-thiazol-4-yl)ethanol.
What is the SMILES notation for 2-diethoxyphosphoryl-1-(1,3-thiazol-4-yl)ethanol?
The canonical SMILES for 2-diethoxyphosphoryl-1-(1,3-thiazol-4-yl)ethanol is CCOP(=O)(CC(O)c1cscn1)OCC.
What is the InChIKey of 2-diethoxyphosphoryl-1-(1,3-thiazol-4-yl)ethanol?
The InChIKey is IBMHRHLHMXNXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16NO4PS/c1-3-13-15(12,14-4-2)5-9(11)8-6-16-7-10-8/h6-7,9,11H,3-5H2,1-2H3.
What are the key properties of 2-diethoxyphosphoryl-1-(1,3-thiazol-4-yl)ethanol?
2-diethoxyphosphoryl-1-(1,3-thiazol-4-yl)ethanol has a molecular weight of 265.27 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-1-(1,3-thiazol-4-yl)ethanol is sourced from PubChem (CID 91400840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).