3-diethoxyphosphoryl-2,5-dimethylthiophene;3-diethoxyphosphoryl-5-methyl-2-(5-methylthiophen-2-yl)thiophene

C24H36O6P2S3 — CID 123545751

IUPAC3-diethoxyphosphoryl-2,5-dimethylthiophene;3-diethoxyphosphoryl-5-methyl-2-(5-methylthiophen-2-yl)thiophene
SMILESCCOP(=O)(OCC)c1cc(C)sc1-c1ccc(C)s1.CCOP(=O)(OCC)c1cc(C)sc1C
InChIInChI=1S/C14H19O3PS2.C10H17O3PS/c1-5-16-18(15,17-6-2)12-9-11(4)20-14(12)13-8-7-10(3)19-13;1-5-12-14(11,13-6-2)10-7-8(3)15-9(10)4/h7-9H,5-6H2,1-4H3;7H,5-6H2,1-4H3
InChIKeyMIVGVMGTIXUEHT-UHFFFAOYSA-N
MW578.70 g/mol
LogP8.24
Rot. Bonds11

About 3-diethoxyphosphoryl-2,5-dimethylthiophene;3-diethoxyphosphoryl-5-methyl-2-(5-methylthiophen-2-yl)thiophene

3-diethoxyphosphoryl-2,5-dimethylthiophene;3-diethoxyphosphoryl-5-methyl-2-(5-methylthiophen-2-yl)thiophene (PubChem CID 123545751) has the molecular formula C24H36O6P2S3 and a molecular weight of 578.70 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-2,5-dimethylthiophene;3-diethoxyphosphoryl-5-methyl-2-(5-methylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name3-diethoxyphosphoryl-2,5-dimethylthiophene;3-diethoxyphosphoryl-5-methyl-2-(5-methylthiophen-2-yl)thiophene
PubChem CID123545751
Molecular FormulaC24H36O6P2S3
Molecular Weight578.70 g/mol
Exact Mass578.11
IUPAC Name3-diethoxyphosphoryl-2,5-dimethylthiophene;3-diethoxyphosphoryl-5-methyl-2-(5-methylthiophen-2-yl)thiophene
SMILESCCOP(=O)(OCC)c1cc(C)sc1-c1ccc(C)s1.CCOP(=O)(OCC)c1cc(C)sc1C
InChIInChI=1S/C14H19O3PS2.C10H17O3PS/c1-5-16-18(15,17-6-2)12-9-11(4)20-14(12)13-8-7-10(3)19-13;1-5-12-14(11,13-6-2)10-7-8(3)15-9(10)4/h7-9H,5-6H2,1-4H3;7H,5-6H2,1-4H3
InChIKeyMIVGVMGTIXUEHT-UHFFFAOYSA-N
XLogP8.24
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-2,5-dimethylthiophene;3-diethoxyphosphoryl-5-methyl-2-(5-methylthiophen-2-yl)thiophene?
The IUPAC name of 3-diethoxyphosphoryl-2,5-dimethylthiophene;3-diethoxyphosphoryl-5-methyl-2-(5-methylthiophen-2-yl)thiophene (CID 123545751) is 3-diethoxyphosphoryl-2,5-dimethylthiophene;3-diethoxyphosphoryl-5-methyl-2-(5-methylthiophen-2-yl)thiophene.
What is the SMILES notation for 3-diethoxyphosphoryl-2,5-dimethylthiophene;3-diethoxyphosphoryl-5-methyl-2-(5-methylthiophen-2-yl)thiophene?
The canonical SMILES for 3-diethoxyphosphoryl-2,5-dimethylthiophene;3-diethoxyphosphoryl-5-methyl-2-(5-methylthiophen-2-yl)thiophene is CCOP(=O)(OCC)c1cc(C)sc1-c1ccc(C)s1.CCOP(=O)(OCC)c1cc(C)sc1C.
What is the InChIKey of 3-diethoxyphosphoryl-2,5-dimethylthiophene;3-diethoxyphosphoryl-5-methyl-2-(5-methylthiophen-2-yl)thiophene?
The InChIKey is MIVGVMGTIXUEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19O3PS2.C10H17O3PS/c1-5-16-18(15,17-6-2)12-9-11(4)20-14(12)13-8-7-10(3)19-13;1-5-12-14(11,13-6-2)10-7-8(3)15-9(10)4/h7-9H,5-6H2,1-4H3;7H,5-6H2,1-4H3.
What are the key properties of 3-diethoxyphosphoryl-2,5-dimethylthiophene;3-diethoxyphosphoryl-5-methyl-2-(5-methylthiophen-2-yl)thiophene?
3-diethoxyphosphoryl-2,5-dimethylthiophene;3-diethoxyphosphoryl-5-methyl-2-(5-methylthiophen-2-yl)thiophene has a molecular weight of 578.70 g/mol, XLogP of 8.24, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-2,5-dimethylthiophene;3-diethoxyphosphoryl-5-methyl-2-(5-methylthiophen-2-yl)thiophene is sourced from PubChem (CID 123545751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).