3,4-bis(diethoxyphosphoryl)-2,5-dimethylthiophene;3-diethoxyphosphoryl-2-(3-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene;3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene

C50H82O18P6S5 — CID 90967026

IUPAC3,4-bis(diethoxyphosphoryl)-2,5-dimethylthiophene;3-diethoxyphosphoryl-2-(3-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene;3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene
SMILESCCOP(=O)(OCC)c1c(C)sc(C)c1P(=O)(OCC)OCC.CCOP(=O)(OCC)c1cc(-c2sc(C)cc2P(=O)(OCC)OCC)sc1C.CCOP(=O)(OCC)c1cc(C)sc1-c1sc(C)cc1P(=O)(OCC)OCC
InChIInChI=1S/2C18H28O6P2S2.C14H26O6P2S/c1-7-21-25(19,22-8-2)15-12-17(28-14(15)6)18-16(11-13(5)27-18)26(20,23-9-3)24-10-4;1-7-21-25(19,22-8-2)15-11-13(5)27-17(15)18-16(12-14(6)28-18)26(20,23-9-3)24-10-4;1-7-17-21(15,18-8-2)13-11(5)23-12(6)14(13)22(16,19-9-3)20-10-4/h2*11-12H,7-10H2,1-6H3;7-10H2,1-6H3
InChIKeyYISHBINRBJXTAX-UHFFFAOYSA-N
MW1317.37 g/mol
LogP15.90
Rot. Bonds32

About 3,4-bis(diethoxyphosphoryl)-2,5-dimethylthiophene;3-diethoxyphosphoryl-2-(3-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene;3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene

3,4-bis(diethoxyphosphoryl)-2,5-dimethylthiophene;3-diethoxyphosphoryl-2-(3-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene;3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene (PubChem CID 90967026) has the molecular formula C50H82O18P6S5 and a molecular weight of 1317.37 g/mol. Its IUPAC name is 3,4-bis(diethoxyphosphoryl)-2,5-dimethylthiophene;3-diethoxyphosphoryl-2-(3-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene;3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene.

Molecular Properties

Compound Name3,4-bis(diethoxyphosphoryl)-2,5-dimethylthiophene;3-diethoxyphosphoryl-2-(3-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene;3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene
PubChem CID90967026
Molecular FormulaC50H82O18P6S5
Molecular Weight1317.37 g/mol
Exact Mass1316.25
IUPAC Name3,4-bis(diethoxyphosphoryl)-2,5-dimethylthiophene;3-diethoxyphosphoryl-2-(3-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene;3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene
SMILESCCOP(=O)(OCC)c1c(C)sc(C)c1P(=O)(OCC)OCC.CCOP(=O)(OCC)c1cc(-c2sc(C)cc2P(=O)(OCC)OCC)sc1C.CCOP(=O)(OCC)c1cc(C)sc1-c1sc(C)cc1P(=O)(OCC)OCC
InChIInChI=1S/2C18H28O6P2S2.C14H26O6P2S/c1-7-21-25(19,22-8-2)15-12-17(28-14(15)6)18-16(11-13(5)27-18)26(20,23-9-3)24-10-4;1-7-21-25(19,22-8-2)15-11-13(5)27-17(15)18-16(12-14(6)28-18)26(20,23-9-3)24-10-4;1-7-17-21(15,18-8-2)13-11(5)23-12(6)14(13)22(16,19-9-3)20-10-4/h2*11-12H,7-10H2,1-6H3;7-10H2,1-6H3
InChIKeyYISHBINRBJXTAX-UHFFFAOYSA-N
XLogP15.90
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds32
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001317.37
LogP ≤ 515.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 3,4-bis(diethoxyphosphoryl)-2,5-dimethylthiophene;3-diethoxyphosphoryl-2-(3-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene;3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(diethoxyphosphoryl)-2,5-dimethylthiophene;3-diethoxyphosphoryl-2-(3-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene;3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene?
The IUPAC name of 3,4-bis(diethoxyphosphoryl)-2,5-dimethylthiophene;3-diethoxyphosphoryl-2-(3-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene;3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene (CID 90967026) is 3,4-bis(diethoxyphosphoryl)-2,5-dimethylthiophene;3-diethoxyphosphoryl-2-(3-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene;3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene.
What is the SMILES notation for 3,4-bis(diethoxyphosphoryl)-2,5-dimethylthiophene;3-diethoxyphosphoryl-2-(3-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene;3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene?
The canonical SMILES for 3,4-bis(diethoxyphosphoryl)-2,5-dimethylthiophene;3-diethoxyphosphoryl-2-(3-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene;3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene is CCOP(=O)(OCC)c1c(C)sc(C)c1P(=O)(OCC)OCC.CCOP(=O)(OCC)c1cc(-c2sc(C)cc2P(=O)(OCC)OCC)sc1C.CCOP(=O)(OCC)c1cc(C)sc1-c1sc(C)cc1P(=O)(OCC)OCC.
What is the InChIKey of 3,4-bis(diethoxyphosphoryl)-2,5-dimethylthiophene;3-diethoxyphosphoryl-2-(3-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene;3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene?
The InChIKey is YISHBINRBJXTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H28O6P2S2.C14H26O6P2S/c1-7-21-25(19,22-8-2)15-12-17(28-14(15)6)18-16(11-13(5)27-18)26(20,23-9-3)24-10-4;1-7-21-25(19,22-8-2)15-11-13(5)27-17(15)18-16(12-14(6)28-18)26(20,23-9-3)24-10-4;1-7-17-21(15,18-8-2)13-11(5)23-12(6)14(13)22(16,19-9-3)20-10-4/h2*11-12H,7-10H2,1-6H3;7-10H2,1-6H3.
What are the key properties of 3,4-bis(diethoxyphosphoryl)-2,5-dimethylthiophene;3-diethoxyphosphoryl-2-(3-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene;3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene?
3,4-bis(diethoxyphosphoryl)-2,5-dimethylthiophene;3-diethoxyphosphoryl-2-(3-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene;3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene has a molecular weight of 1317.37 g/mol, XLogP of 15.90, 32 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(diethoxyphosphoryl)-2,5-dimethylthiophene;3-diethoxyphosphoryl-2-(3-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene;3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene is sourced from PubChem (CID 90967026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).