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Bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);bis(2,3-dimethylthiophene);ethane;1,2-xylene

C68H116N4O2S2 — CID 158974941

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACbis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);bis(2,3-dimethylthiophene);ethane;1,2-xylene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1C.Cc1cccnc1C.Cc1cccnc1C.Cc1ccoc1C.Cc1ccoc1C.Cc1ccsc1C.Cc1ccsc1C.Cc1nccnc1C
InChIInChI=1S/C8H10.2C7H9N.C6H8N2.2C6H8O.2C6H8S.8C2H6/c1-7-5-3-4-6-8(7)2;2*1-6-4-3-5-8-7(6)2;1-5-6(2)8-4-3-7-5;4*1-5-3-4-7-6(5)2;8*1-2/h3-6H,1-2H3;2*3-5H,1-2H3;3-4H,1-2H3;4*3-4H,1-2H3;8*1-2H3
InChIKeyJOGVJQWQRGEUCR-UHFFFAOYSA-N
MW1085.84 g/mol
LogP23.53
Rot. Bonds

About Bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);bis(2,3-dimethylthiophene);ethane;1,2-xylene

Bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);bis(2,3-dimethylthiophene);ethane;1,2-xylene (PubChem CID 158974941) has the molecular formula C68H116N4O2S2 and a molecular weight of 1085.84 g/mol. Its IUPAC name is bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);bis(2,3-dimethylthiophene);ethane;1,2-xylene.

Molecular Properties

Compound NameBis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);bis(2,3-dimethylthiophene);ethane;1,2-xylene
PubChem CID158974941
Molecular FormulaC68H116N4O2S2
Molecular Weight1085.84 g/mol
Exact Mass1084.85
IUPAC Namebis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);bis(2,3-dimethylthiophene);ethane;1,2-xylene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1C.Cc1cccnc1C.Cc1cccnc1C.Cc1ccoc1C.Cc1ccoc1C.Cc1ccsc1C.Cc1ccsc1C.Cc1nccnc1C
InChIInChI=1S/C8H10.2C7H9N.C6H8N2.2C6H8O.2C6H8S.8C2H6/c1-7-5-3-4-6-8(7)2;2*1-6-4-3-5-8-7(6)2;1-5-6(2)8-4-3-7-5;4*1-5-3-4-7-6(5)2;8*1-2/h3-6H,1-2H3;2*3-5H,1-2H3;3-4H,1-2H3;4*3-4H,1-2H3;8*1-2H3
InChIKeyJOGVJQWQRGEUCR-UHFFFAOYSA-N
XLogP23.53
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.84
LogP ≤ 523.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);bis(2,3-dimethylthiophene);ethane;1,2-xylene?
The IUPAC name of Bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);bis(2,3-dimethylthiophene);ethane;1,2-xylene (CID 158974941) is bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);bis(2,3-dimethylthiophene);ethane;1,2-xylene.
What is the SMILES notation for Bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);bis(2,3-dimethylthiophene);ethane;1,2-xylene?
The canonical SMILES for Bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);bis(2,3-dimethylthiophene);ethane;1,2-xylene is CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1C.Cc1cccnc1C.Cc1cccnc1C.Cc1ccoc1C.Cc1ccoc1C.Cc1ccsc1C.Cc1ccsc1C.Cc1nccnc1C.
What is the InChIKey of Bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);bis(2,3-dimethylthiophene);ethane;1,2-xylene?
The InChIKey is JOGVJQWQRGEUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.2C7H9N.C6H8N2.2C6H8O.2C6H8S.8C2H6/c1-7-5-3-4-6-8(7)2;2*1-6-4-3-5-8-7(6)2;1-5-6(2)8-4-3-7-5;4*1-5-3-4-7-6(5)2;8*1-2/h3-6H,1-2H3;2*3-5H,1-2H3;3-4H,1-2H3;4*3-4H,1-2H3;8*1-2H3.
What are the key properties of Bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);bis(2,3-dimethylthiophene);ethane;1,2-xylene?
Bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);bis(2,3-dimethylthiophene);ethane;1,2-xylene has a molecular weight of 1085.84 g/mol, XLogP of 23.53, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);bis(2,3-dimethylthiophene);ethane;1,2-xylene is sourced from PubChem (CID 158974941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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