2-(4-diethoxyphosphorylbutyl)thiophene

C12H21O3PS — CID 18680340

IUPAC2-(4-diethoxyphosphorylbutyl)thiophene
SMILESCCOP(=O)(CCCCc1cccs1)OCC
InChIInChI=1S/C12H21O3PS/c1-3-14-16(13,15-4-2)10-6-5-8-12-9-7-11-17-12/h7,9,11H,3-6,8,10H2,1-2H3
InChIKeyWPLJSNYMHYZSHG-UHFFFAOYSA-N
MW276.34 g/mol
LogP4.34
Rot. Bonds9

About 2-(4-diethoxyphosphorylbutyl)thiophene

2-(4-diethoxyphosphorylbutyl)thiophene (PubChem CID 18680340) has the molecular formula C12H21O3PS and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(4-diethoxyphosphorylbutyl)thiophene.

Molecular Properties

Compound Name2-(4-diethoxyphosphorylbutyl)thiophene
PubChem CID18680340
Molecular FormulaC12H21O3PS
Molecular Weight276.34 g/mol
Exact Mass276.09
IUPAC Name2-(4-diethoxyphosphorylbutyl)thiophene
SMILESCCOP(=O)(CCCCc1cccs1)OCC
InChIInChI=1S/C12H21O3PS/c1-3-14-16(13,15-4-2)10-6-5-8-12-9-7-11-17-12/h7,9,11H,3-6,8,10H2,1-2H3
InChIKeyWPLJSNYMHYZSHG-UHFFFAOYSA-N
XLogP4.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 54.34
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'}

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Related Compounds

2-Thienyldifluoromethylphosphonic acid diethyl ester
CID 10516159
2-(3-Diethoxyphosphoryl-3,3-difluoroprop-1-ynyl)thiophene
CID 176437499
2-[(Z)-2-diethoxyphosphoryl-1-fluorobut-1-enyl]thiophene
CID 178338884
Diethyl (thiophen-2-ylethynyl)phosphonate
CID 11075673
2-[(Z)-2-diethoxyphosphorylethenyl]thiophene
CID 122219694
Diethyl ((thiophen-2-yl)methyl)phosphonate
CID 4185897
1-Dimethoxyphosphoryl-2-thiophen-2-ylethanone
CID 10998925
Phosphonic acid, [2-oxo-4-(2-thienyl)butyl]-, dimethyl ester
CID 15450217
Diethyl (5-Phenyl-2-thienyl)phosphonate
CID 138980701
2-(1-Dimethoxyphosphorylethenyl)thiophene
CID 166437016
(E)-2-diethoxyphosphoryl-3-(2-thienyl)prop-2-enenitrile
CID 5467565
(E)-4-diethoxyphosphoryl-5-thiophen-2-ylpent-4-en-2-one
CID 5469421

Frequently Asked Questions

What is the IUPAC name of 2-(4-diethoxyphosphorylbutyl)thiophene?
The IUPAC name of 2-(4-diethoxyphosphorylbutyl)thiophene (CID 18680340) is 2-(4-diethoxyphosphorylbutyl)thiophene.
What is the SMILES notation for 2-(4-diethoxyphosphorylbutyl)thiophene?
The canonical SMILES for 2-(4-diethoxyphosphorylbutyl)thiophene is CCOP(=O)(CCCCc1cccs1)OCC.
What is the InChIKey of 2-(4-diethoxyphosphorylbutyl)thiophene?
The InChIKey is WPLJSNYMHYZSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O3PS/c1-3-14-16(13,15-4-2)10-6-5-8-12-9-7-11-17-12/h7,9,11H,3-6,8,10H2,1-2H3.
What are the key properties of 2-(4-diethoxyphosphorylbutyl)thiophene?
2-(4-diethoxyphosphorylbutyl)thiophene has a molecular weight of 276.34 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-diethoxyphosphorylbutyl)thiophene is sourced from PubChem (CID 18680340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).