ethane;1-methylcyclopenta-1,3-diene;2-methylpyrazine;2-methylpyridine;2-methylpyrimidine;5-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene

C60H101N7S2 — CID 159514397

IUPACethane;1-methylcyclopenta-1,3-diene;2-methylpyrazine;2-methylpyridine;2-methylpyrimidine;5-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC1=CC=CC1.Cc1ccccc1.Cc1ccccn1.Cc1cccs1.Cc1ccsc1.Cc1cnccn1.Cc1cncnc1.Cc1ncccn1
InChIInChI=1S/C7H8.C6H7N.C6H8.3C5H6N2.2C5H6S.8C2H6/c1-7-5-3-2-4-6-7;1-6-4-2-3-5-7-6;1-6-4-2-3-5-6;1-5-2-6-4-7-3-5;1-5-4-6-2-3-7-5;1-5-6-3-2-4-7-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;8*1-2/h2-6H,1H3;2-5H,1H3;2-4H,5H2,1H3;3*2-4H,1H3;2*2-4H,1H3;8*1-2H3
InChIKeyMAZQSHYFVQALJA-UHFFFAOYSA-N
MW984.65 g/mol
LogP19.96
Rot. Bonds

About ethane;1-methylcyclopenta-1,3-diene;2-methylpyrazine;2-methylpyridine;2-methylpyrimidine;5-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene

ethane;1-methylcyclopenta-1,3-diene;2-methylpyrazine;2-methylpyridine;2-methylpyrimidine;5-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene (PubChem CID 159514397) has the molecular formula C60H101N7S2 and a molecular weight of 984.65 g/mol. Its IUPAC name is ethane;1-methylcyclopenta-1,3-diene;2-methylpyrazine;2-methylpyridine;2-methylpyrimidine;5-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene.

Molecular Properties

Compound Nameethane;1-methylcyclopenta-1,3-diene;2-methylpyrazine;2-methylpyridine;2-methylpyrimidine;5-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene
PubChem CID159514397
Molecular FormulaC60H101N7S2
Molecular Weight984.65 g/mol
Exact Mass983.76
IUPAC Nameethane;1-methylcyclopenta-1,3-diene;2-methylpyrazine;2-methylpyridine;2-methylpyrimidine;5-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC1=CC=CC1.Cc1ccccc1.Cc1ccccn1.Cc1cccs1.Cc1ccsc1.Cc1cnccn1.Cc1cncnc1.Cc1ncccn1
InChIInChI=1S/C7H8.C6H7N.C6H8.3C5H6N2.2C5H6S.8C2H6/c1-7-5-3-2-4-6-7;1-6-4-2-3-5-7-6;1-6-4-2-3-5-6;1-5-2-6-4-7-3-5;1-5-4-6-2-3-7-5;1-5-6-3-2-4-7-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;8*1-2/h2-6H,1H3;2-5H,1H3;2-4H,5H2,1H3;3*2-4H,1H3;2*2-4H,1H3;8*1-2H3
InChIKeyMAZQSHYFVQALJA-UHFFFAOYSA-N
XLogP19.96
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.65
LogP ≤ 519.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-methylpyrazine;3-methylpyridazine;bis(2-methylpyridine);bis(3-methylpyridine);bis(2-methylpyrimidine);5-methylpyrimidine;toluene
CID 157075597
ethane;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene
CID 157388582
methane;2-methylpyridine;2-methylpyrimidine;5-methylpyrimidine
CID 158219672
ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine
CID 167693533
2-methylpyridine;2-methylthiophene
CID 142040303
bis(2,3-dimethylthiophene);ethane;2-methylpyridine;bis(3-methylpyridine);2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene
CID 158526238
2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;bis(4-methylpyrimidine);5-methylpyrimidine;bis(2-methyl-1,3,5-triazine);toluene
CID 158554373
bis(2-methylpyridine);bis(3-methylpyridine);bis(4-methylpyridine);bis(2-methylpyrimidine);bis(4-methylpyrimidine);bis(5-methylpyrimidine);bis(2-methyl-1,3,5-triazine);toluene
CID 159589616
2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;bis(4-methylpyrimidine);bis(5-methylpyrimidine);bis(2-methyl-1,3,5-triazine);toluene
CID 157122549
ethane;2-methylthiophene;3-methylthiophene
CID 142916163
ethane;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;3-methyl-1,2,4-triazine;6-methyl-1,2,4-triazine
CID 157260793
ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
CID 158312228

Frequently Asked Questions

What is the IUPAC name of ethane;1-methylcyclopenta-1,3-diene;2-methylpyrazine;2-methylpyridine;2-methylpyrimidine;5-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene?
The IUPAC name of ethane;1-methylcyclopenta-1,3-diene;2-methylpyrazine;2-methylpyridine;2-methylpyrimidine;5-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene (CID 159514397) is ethane;1-methylcyclopenta-1,3-diene;2-methylpyrazine;2-methylpyridine;2-methylpyrimidine;5-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene.
What is the SMILES notation for ethane;1-methylcyclopenta-1,3-diene;2-methylpyrazine;2-methylpyridine;2-methylpyrimidine;5-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene?
The canonical SMILES for ethane;1-methylcyclopenta-1,3-diene;2-methylpyrazine;2-methylpyridine;2-methylpyrimidine;5-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene is CC.CC.CC.CC.CC.CC.CC.CC.CC1=CC=CC1.Cc1ccccc1.Cc1ccccn1.Cc1cccs1.Cc1ccsc1.Cc1cnccn1.Cc1cncnc1.Cc1ncccn1.
What is the InChIKey of ethane;1-methylcyclopenta-1,3-diene;2-methylpyrazine;2-methylpyridine;2-methylpyrimidine;5-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene?
The InChIKey is MAZQSHYFVQALJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C6H7N.C6H8.3C5H6N2.2C5H6S.8C2H6/c1-7-5-3-2-4-6-7;1-6-4-2-3-5-7-6;1-6-4-2-3-5-6;1-5-2-6-4-7-3-5;1-5-4-6-2-3-7-5;1-5-6-3-2-4-7-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;8*1-2/h2-6H,1H3;2-5H,1H3;2-4H,5H2,1H3;3*2-4H,1H3;2*2-4H,1H3;8*1-2H3.
What are the key properties of ethane;1-methylcyclopenta-1,3-diene;2-methylpyrazine;2-methylpyridine;2-methylpyrimidine;5-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene?
ethane;1-methylcyclopenta-1,3-diene;2-methylpyrazine;2-methylpyridine;2-methylpyrimidine;5-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene has a molecular weight of 984.65 g/mol, XLogP of 19.96, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylcyclopenta-1,3-diene;2-methylpyrazine;2-methylpyridine;2-methylpyrimidine;5-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene is sourced from PubChem (CID 159514397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).