2-(diethoxyphosphorylmethyl)-5-hexylthiophene

C15H27O3PS — CID 11809303

IUPAC2-(diethoxyphosphorylmethyl)-5-hexylthiophene
SMILESCCCCCCc1ccc(CP(=O)(OCC)OCC)s1
InChIInChI=1S/C15H27O3PS/c1-4-7-8-9-10-14-11-12-15(20-14)13-19(16,17-5-2)18-6-3/h11-12H,4-10,13H2,1-3H3
InChIKeyAGTKDXMEWZSJPF-UHFFFAOYSA-N
MW318.42 g/mol
LogP5.64
Rot. Bonds11

About 2-(diethoxyphosphorylmethyl)-5-hexylthiophene

2-(diethoxyphosphorylmethyl)-5-hexylthiophene (PubChem CID 11809303) has the molecular formula C15H27O3PS and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-(diethoxyphosphorylmethyl)-5-hexylthiophene.

Molecular Properties

Compound Name2-(diethoxyphosphorylmethyl)-5-hexylthiophene
PubChem CID11809303
Molecular FormulaC15H27O3PS
Molecular Weight318.42 g/mol
Exact Mass318.14
IUPAC Name2-(diethoxyphosphorylmethyl)-5-hexylthiophene
SMILESCCCCCCc1ccc(CP(=O)(OCC)OCC)s1
InChIInChI=1S/C15H27O3PS/c1-4-7-8-9-10-14-11-12-15(20-14)13-19(16,17-5-2)18-6-3/h11-12H,4-10,13H2,1-3H3
InChIKeyAGTKDXMEWZSJPF-UHFFFAOYSA-N
XLogP5.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.42
LogP ≤ 55.64
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'}

Analyze 2-(diethoxyphosphorylmethyl)-5-hexylthiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Thienyldifluoromethylphosphonic acid diethyl ester
CID 10516159
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
Diethyl (5-Phenyl-2-thienyl)phosphonate
CID 138980701
2-(1-Dimethoxyphosphorylethenyl)thiophene
CID 166437016
(E)-4-diethoxyphosphoryl-5-thiophen-2-ylpent-4-en-2-one
CID 5469421
(Z)-4-diethoxyphosphoryl-5-(2-thienyl)pent-4-en-2-one
CID 6477557
2-(3-Dichlorophosphoryloxypropyl)-5-(5,5,5-trifluoropentyl)thiophene
CID 121480713
CID 5383939
CID 5383939
2-(Diethoxyphosphorylmethyl)-5-thiophen-2-ylthiophene
CID 57553072

Frequently Asked Questions

What is the IUPAC name of 2-(diethoxyphosphorylmethyl)-5-hexylthiophene?
The IUPAC name of 2-(diethoxyphosphorylmethyl)-5-hexylthiophene (CID 11809303) is 2-(diethoxyphosphorylmethyl)-5-hexylthiophene.
What is the SMILES notation for 2-(diethoxyphosphorylmethyl)-5-hexylthiophene?
The canonical SMILES for 2-(diethoxyphosphorylmethyl)-5-hexylthiophene is CCCCCCc1ccc(CP(=O)(OCC)OCC)s1.
What is the InChIKey of 2-(diethoxyphosphorylmethyl)-5-hexylthiophene?
The InChIKey is AGTKDXMEWZSJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27O3PS/c1-4-7-8-9-10-14-11-12-15(20-14)13-19(16,17-5-2)18-6-3/h11-12H,4-10,13H2,1-3H3.
What are the key properties of 2-(diethoxyphosphorylmethyl)-5-hexylthiophene?
2-(diethoxyphosphorylmethyl)-5-hexylthiophene has a molecular weight of 318.42 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxyphosphorylmethyl)-5-hexylthiophene is sourced from PubChem (CID 11809303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).