2,5-dimethylfuran;bis(2,5-dimethyl-1,3-thiazole);2,5-dimethylthiophene;methane

C27H50N2OS3 — CID 159748477

IUPAC2,5-dimethylfuran;bis(2,5-dimethyl-1,3-thiazole);2,5-dimethylthiophene;methane
SMILESC.C.C.C.C.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1cnc(C)s1.Cc1cnc(C)s1
InChIInChI=1S/C6H8O.C6H8S.2C5H7NS.5CH4/c2*1-5-3-4-6(2)7-5;2*1-4-3-6-5(2)7-4;;;;;/h2*3-4H,1-2H3;2*3H,1-2H3;5*1H4
InChIKeyNDIUUCZZUWMBEN-UHFFFAOYSA-N
MW514.91 g/mol
LogP10.96
Rot. Bonds

About 2,5-dimethylfuran;bis(2,5-dimethyl-1,3-thiazole);2,5-dimethylthiophene;methane

2,5-dimethylfuran;bis(2,5-dimethyl-1,3-thiazole);2,5-dimethylthiophene;methane (PubChem CID 159748477) has the molecular formula C27H50N2OS3 and a molecular weight of 514.91 g/mol. Its IUPAC name is 2,5-dimethylfuran;bis(2,5-dimethyl-1,3-thiazole);2,5-dimethylthiophene;methane.

Molecular Properties

Compound Name2,5-dimethylfuran;bis(2,5-dimethyl-1,3-thiazole);2,5-dimethylthiophene;methane
PubChem CID159748477
Molecular FormulaC27H50N2OS3
Molecular Weight514.91 g/mol
Exact Mass514.31
IUPAC Name2,5-dimethylfuran;bis(2,5-dimethyl-1,3-thiazole);2,5-dimethylthiophene;methane
SMILESC.C.C.C.C.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1cnc(C)s1.Cc1cnc(C)s1
InChIInChI=1S/C6H8O.C6H8S.2C5H7NS.5CH4/c2*1-5-3-4-6(2)7-5;2*1-4-3-6-5(2)7-4;;;;;/h2*3-4H,1-2H3;2*3H,1-2H3;5*1H4
InChIKeyNDIUUCZZUWMBEN-UHFFFAOYSA-N
XLogP10.96
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.91
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylfuran;bis(2,5-dimethyl-1,3-thiazole);2,5-dimethylthiophene;methane?
The IUPAC name of 2,5-dimethylfuran;bis(2,5-dimethyl-1,3-thiazole);2,5-dimethylthiophene;methane (CID 159748477) is 2,5-dimethylfuran;bis(2,5-dimethyl-1,3-thiazole);2,5-dimethylthiophene;methane.
What is the SMILES notation for 2,5-dimethylfuran;bis(2,5-dimethyl-1,3-thiazole);2,5-dimethylthiophene;methane?
The canonical SMILES for 2,5-dimethylfuran;bis(2,5-dimethyl-1,3-thiazole);2,5-dimethylthiophene;methane is C.C.C.C.C.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1cnc(C)s1.Cc1cnc(C)s1.
What is the InChIKey of 2,5-dimethylfuran;bis(2,5-dimethyl-1,3-thiazole);2,5-dimethylthiophene;methane?
The InChIKey is NDIUUCZZUWMBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O.C6H8S.2C5H7NS.5CH4/c2*1-5-3-4-6(2)7-5;2*1-4-3-6-5(2)7-4;;;;;/h2*3-4H,1-2H3;2*3H,1-2H3;5*1H4.
What are the key properties of 2,5-dimethylfuran;bis(2,5-dimethyl-1,3-thiazole);2,5-dimethylthiophene;methane?
2,5-dimethylfuran;bis(2,5-dimethyl-1,3-thiazole);2,5-dimethylthiophene;methane has a molecular weight of 514.91 g/mol, XLogP of 10.96, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylfuran;bis(2,5-dimethyl-1,3-thiazole);2,5-dimethylthiophene;methane is sourced from PubChem (CID 159748477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).