1-dimethoxyphosphoryl-4-thiophen-2-ylbutan-2-one

C10H15O4PS — CID 15450217

IUPAC1-dimethoxyphosphoryl-4-thiophen-2-ylbutan-2-one
SMILESCOP(=O)(CC(=O)CCc1cccs1)OC
InChIInChI=1S/C10H15O4PS/c1-13-15(12,14-2)8-9(11)5-6-10-4-3-7-16-10/h3-4,7H,5-6,8H2,1-2H3
InChIKeyGMZQKLKBNXNCFE-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.74
Rot. Bonds7

About 1-dimethoxyphosphoryl-4-thiophen-2-ylbutan-2-one

1-dimethoxyphosphoryl-4-thiophen-2-ylbutan-2-one (PubChem CID 15450217) has the molecular formula C10H15O4PS and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-4-thiophen-2-ylbutan-2-one.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-4-thiophen-2-ylbutan-2-one
PubChem CID15450217
Molecular FormulaC10H15O4PS
Molecular Weight262.27 g/mol
Exact Mass262.04
IUPAC Name1-dimethoxyphosphoryl-4-thiophen-2-ylbutan-2-one
SMILESCOP(=O)(CC(=O)CCc1cccs1)OC
InChIInChI=1S/C10H15O4PS/c1-13-15(12,14-2)8-9(11)5-6-10-4-3-7-16-10/h3-4,7H,5-6,8H2,1-2H3
InChIKeyGMZQKLKBNXNCFE-UHFFFAOYSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphoryl-4-thiophen-2-ylbutan-2-one?
The IUPAC name of 1-dimethoxyphosphoryl-4-thiophen-2-ylbutan-2-one (CID 15450217) is 1-dimethoxyphosphoryl-4-thiophen-2-ylbutan-2-one.
What is the SMILES notation for 1-dimethoxyphosphoryl-4-thiophen-2-ylbutan-2-one?
The canonical SMILES for 1-dimethoxyphosphoryl-4-thiophen-2-ylbutan-2-one is COP(=O)(CC(=O)CCc1cccs1)OC.
What is the InChIKey of 1-dimethoxyphosphoryl-4-thiophen-2-ylbutan-2-one?
The InChIKey is GMZQKLKBNXNCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15O4PS/c1-13-15(12,14-2)8-9(11)5-6-10-4-3-7-16-10/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 1-dimethoxyphosphoryl-4-thiophen-2-ylbutan-2-one?
1-dimethoxyphosphoryl-4-thiophen-2-ylbutan-2-one has a molecular weight of 262.27 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-4-thiophen-2-ylbutan-2-one is sourced from PubChem (CID 15450217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).