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

C29H39NO2S3 — CID 158076544

IUPAC2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene
SMILESCc1ccc(C)o1.Cc1ccc(C)s1.Cc1cnc(C)s1.Cc1coc(C)c1.Cc1csc(C)c1
InChIInChI=1S/2C6H8O.2C6H8S.C5H7NS/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
InChIKeyFMLCAKYAYPTBAC-UHFFFAOYSA-N
MW529.84 g/mol
LogP10.28
Rot. Bonds

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

2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene (PubChem CID 158076544) has the molecular formula C29H39NO2S3 and a molecular weight of 529.84 g/mol. Its IUPAC name is 2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene.

Molecular Properties

Compound Name2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene
PubChem CID158076544
Molecular FormulaC29H39NO2S3
Molecular Weight529.84 g/mol
Exact Mass529.21
IUPAC Name2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene
SMILESCc1ccc(C)o1.Cc1ccc(C)s1.Cc1cnc(C)s1.Cc1coc(C)c1.Cc1csc(C)c1
InChIInChI=1S/2C6H8O.2C6H8S.C5H7NS/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
InChIKeyFMLCAKYAYPTBAC-UHFFFAOYSA-N
XLogP10.28
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.84
LogP ≤ 510.28
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?
The IUPAC name of 2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene (CID 158076544) is 2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene.
What is the SMILES notation for 2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene?
The canonical SMILES for 2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene is 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?
The InChIKey is FMLCAKYAYPTBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H8O.2C6H8S.C5H7NS/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.
What are the key properties of 2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene?
2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene has a molecular weight of 529.84 g/mol, XLogP of 10.28, 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 is sourced from PubChem (CID 158076544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).