2,4-dimethylthiophene;2,5-dimethylthiophene;ethane;methane;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;3-methylisoquinoline;2-methyl-1-phenylindole;2-methylpyrimidine;2-methylquinoline;pyridine;toluene

C133H212N8OS5 — CID 159297692

IUPAC2,4-dimethylthiophene;2,5-dimethylthiophene;ethane;methane;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;3-methylisoquinoline;2-methyl-1-phenylindole;2-methylpyrimidine;2-methylquinoline;pyridine;toluene
SMILESC.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc2ccccc2cn1.Cc1cc2ccccc2n1-c1ccccc1.Cc1cc2ccccc2s1.Cc1ccc(C)s1.Cc1ccc2ccccc2n1.Cc1ccccc1.Cc1coc2ccccc12.Cc1csc(C)c1.Cc1nc2ccccc2s1.Cc1ncccn1.Cc1nsc2ccccc12.c1ccncc1
InChIInChI=1S/C15H13N.2C10H9N.C9H8O.C9H8S.2C8H7NS.C7H8.2C6H8S.C5H6N2.C5H5N.12C2H6.11CH4/c1-12-11-13-7-5-6-10-15(13)16(12)14-8-3-2-4-9-14;1-8-6-9-4-2-3-5-10(9)7-11-8;1-8-6-7-9-4-2-3-5-10(9)11-8;1-7-6-10-9-5-3-2-4-8(7)9;1-7-6-8-4-2-3-5-9(8)10-7;1-6-9-7-4-2-3-5-8(7)10-6;1-6-7-4-2-3-5-8(7)10-9-6;1-7-5-3-2-4-6-7;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5;1-5-6-3-2-4-7-5;1-2-4-6-5-3-1;12*1-2;;;;;;;;;;;/h2-11H,1H3;2*2-7H,1H3;2*2-6H,1H3;2*2-5H,1H3;2-6H,1H3;2*3-4H,1-2H3;2-4H,1H3;1-5H;12*1-2H3;11*1H4
InChIKeyLAXXJOQYECZTLQ-UHFFFAOYSA-N
MW2099.55 g/mol
LogP48.09
Rot. Bonds1

About 2,4-dimethylthiophene;2,5-dimethylthiophene;ethane;methane;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;3-methylisoquinoline;2-methyl-1-phenylindole;2-methylpyrimidine;2-methylquinoline;pyridine;toluene

2,4-dimethylthiophene;2,5-dimethylthiophene;ethane;methane;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;3-methylisoquinoline;2-methyl-1-phenylindole;2-methylpyrimidine;2-methylquinoline;pyridine;toluene (PubChem CID 159297692) has the molecular formula C133H212N8OS5 and a molecular weight of 2099.55 g/mol. Its IUPAC name is 2,4-dimethylthiophene;2,5-dimethylthiophene;ethane;methane;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;3-methylisoquinoline;2-methyl-1-phenylindole;2-methylpyrimidine;2-methylquinoline;pyridine;toluene.

Molecular Properties

Compound Name2,4-dimethylthiophene;2,5-dimethylthiophene;ethane;methane;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;3-methylisoquinoline;2-methyl-1-phenylindole;2-methylpyrimidine;2-methylquinoline;pyridine;toluene
PubChem CID159297692
Molecular FormulaC133H212N8OS5
Molecular Weight2099.55 g/mol
Exact Mass2097.54
IUPAC Name2,4-dimethylthiophene;2,5-dimethylthiophene;ethane;methane;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;3-methylisoquinoline;2-methyl-1-phenylindole;2-methylpyrimidine;2-methylquinoline;pyridine;toluene
SMILESC.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc2ccccc2cn1.Cc1cc2ccccc2n1-c1ccccc1.Cc1cc2ccccc2s1.Cc1ccc(C)s1.Cc1ccc2ccccc2n1.Cc1ccccc1.Cc1coc2ccccc12.Cc1csc(C)c1.Cc1nc2ccccc2s1.Cc1ncccn1.Cc1nsc2ccccc12.c1ccncc1
InChIInChI=1S/C15H13N.2C10H9N.C9H8O.C9H8S.2C8H7NS.C7H8.2C6H8S.C5H6N2.C5H5N.12C2H6.11CH4/c1-12-11-13-7-5-6-10-15(13)16(12)14-8-3-2-4-9-14;1-8-6-9-4-2-3-5-10(9)7-11-8;1-8-6-7-9-4-2-3-5-10(9)11-8;1-7-6-10-9-5-3-2-4-8(7)9;1-7-6-8-4-2-3-5-9(8)10-7;1-6-9-7-4-2-3-5-8(7)10-6;1-6-7-4-2-3-5-8(7)10-9-6;1-7-5-3-2-4-6-7;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5;1-5-6-3-2-4-7-5;1-2-4-6-5-3-1;12*1-2;;;;;;;;;;;/h2-11H,1H3;2*2-7H,1H3;2*2-6H,1H3;2*2-5H,1H3;2-6H,1H3;2*3-4H,1-2H3;2-4H,1H3;1-5H;12*1-2H3;11*1H4
InChIKeyLAXXJOQYECZTLQ-UHFFFAOYSA-N
XLogP48.09
TPSA108.30 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds1
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002099.55
LogP ≤ 548.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 2,4-dimethylthiophene;2,5-dimethylthiophene;ethane;methane;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;3-methylisoquinoline;2-methyl-1-phenylindole;2-methylpyrimidine;2-methylquinoline;pyridine;toluene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylthiophene;2,5-dimethylthiophene;ethane;methane;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;3-methylisoquinoline;2-methyl-1-phenylindole;2-methylpyrimidine;2-methylquinoline;pyridine;toluene?
The IUPAC name of 2,4-dimethylthiophene;2,5-dimethylthiophene;ethane;methane;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;3-methylisoquinoline;2-methyl-1-phenylindole;2-methylpyrimidine;2-methylquinoline;pyridine;toluene (CID 159297692) is 2,4-dimethylthiophene;2,5-dimethylthiophene;ethane;methane;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;3-methylisoquinoline;2-methyl-1-phenylindole;2-methylpyrimidine;2-methylquinoline;pyridine;toluene.
What is the SMILES notation for 2,4-dimethylthiophene;2,5-dimethylthiophene;ethane;methane;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;3-methylisoquinoline;2-methyl-1-phenylindole;2-methylpyrimidine;2-methylquinoline;pyridine;toluene?
The canonical SMILES for 2,4-dimethylthiophene;2,5-dimethylthiophene;ethane;methane;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;3-methylisoquinoline;2-methyl-1-phenylindole;2-methylpyrimidine;2-methylquinoline;pyridine;toluene is C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc2ccccc2cn1.Cc1cc2ccccc2n1-c1ccccc1.Cc1cc2ccccc2s1.Cc1ccc(C)s1.Cc1ccc2ccccc2n1.Cc1ccccc1.Cc1coc2ccccc12.Cc1csc(C)c1.Cc1nc2ccccc2s1.Cc1ncccn1.Cc1nsc2ccccc12.c1ccncc1.
What is the InChIKey of 2,4-dimethylthiophene;2,5-dimethylthiophene;ethane;methane;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;3-methylisoquinoline;2-methyl-1-phenylindole;2-methylpyrimidine;2-methylquinoline;pyridine;toluene?
The InChIKey is LAXXJOQYECZTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N.2C10H9N.C9H8O.C9H8S.2C8H7NS.C7H8.2C6H8S.C5H6N2.C5H5N.12C2H6.11CH4/c1-12-11-13-7-5-6-10-15(13)16(12)14-8-3-2-4-9-14;1-8-6-9-4-2-3-5-10(9)7-11-8;1-8-6-7-9-4-2-3-5-10(9)11-8;1-7-6-10-9-5-3-2-4-8(7)9;1-7-6-8-4-2-3-5-9(8)10-7;1-6-9-7-4-2-3-5-8(7)10-6;1-6-7-4-2-3-5-8(7)10-9-6;1-7-5-3-2-4-6-7;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5;1-5-6-3-2-4-7-5;1-2-4-6-5-3-1;12*1-2;;;;;;;;;;;/h2-11H,1H3;2*2-7H,1H3;2*2-6H,1H3;2*2-5H,1H3;2-6H,1H3;2*3-4H,1-2H3;2-4H,1H3;1-5H;12*1-2H3;11*1H4.
What are the key properties of 2,4-dimethylthiophene;2,5-dimethylthiophene;ethane;methane;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;3-methylisoquinoline;2-methyl-1-phenylindole;2-methylpyrimidine;2-methylquinoline;pyridine;toluene?
2,4-dimethylthiophene;2,5-dimethylthiophene;ethane;methane;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;3-methylisoquinoline;2-methyl-1-phenylindole;2-methylpyrimidine;2-methylquinoline;pyridine;toluene has a molecular weight of 2099.55 g/mol, XLogP of 48.09, 1 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylthiophene;2,5-dimethylthiophene;ethane;methane;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;3-methylisoquinoline;2-methyl-1-phenylindole;2-methylpyrimidine;2-methylquinoline;pyridine;toluene is sourced from PubChem (CID 159297692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).