2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;methane

C30H43NO2S3 — CID 158331902

IUPAC2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;methane
SMILESC.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1cnc(C)s1.Cc1coc(C)c1.Cc1csc(C)c1
InChIInChI=1S/2C6H8O.2C6H8S.C5H7NS.CH4/c1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5;1-4-3-6-5(2)7-4;/h4*3-4H,1-2H3;3H,1-2H3;1H4
InChIKeyGQCPXTGEYDEOHW-UHFFFAOYSA-N
MW545.88 g/mol
LogP10.92
Rot. Bonds

About 2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;methane

2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;methane (PubChem CID 158331902) has the molecular formula C30H43NO2S3 and a molecular weight of 545.88 g/mol. Its IUPAC name is 2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;methane.

Molecular Properties

Compound Name2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;methane
PubChem CID158331902
Molecular FormulaC30H43NO2S3
Molecular Weight545.88 g/mol
Exact Mass545.25
IUPAC Name2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;methane
SMILESC.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1cnc(C)s1.Cc1coc(C)c1.Cc1csc(C)c1
InChIInChI=1S/2C6H8O.2C6H8S.C5H7NS.CH4/c1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5;1-4-3-6-5(2)7-4;/h4*3-4H,1-2H3;3H,1-2H3;1H4
InChIKeyGQCPXTGEYDEOHW-UHFFFAOYSA-N
XLogP10.92
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.88
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;methane?
The IUPAC name of 2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;methane (CID 158331902) is 2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;methane.
What is the SMILES notation for 2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;methane?
The canonical SMILES for 2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;methane is C.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1cnc(C)s1.Cc1coc(C)c1.Cc1csc(C)c1.
What is the InChIKey of 2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;methane?
The InChIKey is GQCPXTGEYDEOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H8O.2C6H8S.C5H7NS.CH4/c1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5;1-4-3-6-5(2)7-4;/h4*3-4H,1-2H3;3H,1-2H3;1H4.
What are the key properties of 2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;methane?
2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;methane has a molecular weight of 545.88 g/mol, XLogP of 10.92, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;methane is sourced from PubChem (CID 158331902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).