2-[but-3-ynoxy(phenyl)phosphoryl]thiophene

C14H13O2PS — CID 134117658

IUPAC2-[but-3-ynoxy(phenyl)phosphoryl]thiophene
SMILESC#CCCOP(=O)(c1ccccc1)c1cccs1
InChIInChI=1S/C14H13O2PS/c1-2-3-11-16-17(15,14-10-7-12-18-14)13-8-5-4-6-9-13/h1,4-10,12H,3,11H2
InChIKeyVQWQPOIRXBRNBJ-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.02
Rot. Bonds5

About 2-[but-3-ynoxy(phenyl)phosphoryl]thiophene

2-[but-3-ynoxy(phenyl)phosphoryl]thiophene (PubChem CID 134117658) has the molecular formula C14H13O2PS and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-[but-3-ynoxy(phenyl)phosphoryl]thiophene.

Molecular Properties

Compound Name2-[but-3-ynoxy(phenyl)phosphoryl]thiophene
PubChem CID134117658
Molecular FormulaC14H13O2PS
Molecular Weight276.30 g/mol
Exact Mass276.04
IUPAC Name2-[but-3-ynoxy(phenyl)phosphoryl]thiophene
SMILESC#CCCOP(=O)(c1ccccc1)c1cccs1
InChIInChI=1S/C14H13O2PS/c1-2-3-11-16-17(15,14-10-7-12-18-14)13-8-5-4-6-9-13/h1,4-10,12H,3,11H2
InChIKeyVQWQPOIRXBRNBJ-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

but-3-ynoxy(thiophen-2-yl)phosphinic acid
CID 88830819
but-3-ynoxy(phenyl)phosphinic acid
CID 88830829
phenyl(thiophen-2-yl)phosphinic acid
CID 134117623
[decoxy(phenyl)phosphoryl]benzene
CID 135066173
N-dithiophen-2-ylphosphorylaniline
CID 118536976
2-diphenylphosphoryloxy-1-(2-thiophen-2-ylphenyl)ethanol
CID 175038346
but-3-ynoxymethylbenzene
CID 11008213
N-hex-5-ynylthiophene-2-carboxamide
CID 103758137
1-[butoxy(phenyl)phosphoryl]-2-fluorobenzene
CID 66796976
1-[ethoxy(phenyl)phosphoryl]-4-phenylbenzene
CID 162415122
but-1-yne;2-thiophen-2-ylthiophene
CID 174755152
2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate
CID 164525001

Frequently Asked Questions

What is the IUPAC name of 2-[but-3-ynoxy(phenyl)phosphoryl]thiophene?
The IUPAC name of 2-[but-3-ynoxy(phenyl)phosphoryl]thiophene (CID 134117658) is 2-[but-3-ynoxy(phenyl)phosphoryl]thiophene.
What is the SMILES notation for 2-[but-3-ynoxy(phenyl)phosphoryl]thiophene?
The canonical SMILES for 2-[but-3-ynoxy(phenyl)phosphoryl]thiophene is C#CCCOP(=O)(c1ccccc1)c1cccs1.
What is the InChIKey of 2-[but-3-ynoxy(phenyl)phosphoryl]thiophene?
The InChIKey is VQWQPOIRXBRNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13O2PS/c1-2-3-11-16-17(15,14-10-7-12-18-14)13-8-5-4-6-9-13/h1,4-10,12H,3,11H2.
What are the key properties of 2-[but-3-ynoxy(phenyl)phosphoryl]thiophene?
2-[but-3-ynoxy(phenyl)phosphoryl]thiophene has a molecular weight of 276.30 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[but-3-ynoxy(phenyl)phosphoryl]thiophene is sourced from PubChem (CID 134117658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).