ethane;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene

C56H102N2O2S2 — CID 158257180

About ethane;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene

ethane;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene (PubChem CID 158257180) has the molecular formula C56H102N2O2S2 and a molecular weight of 899.58 g/mol. Its IUPAC name is ethane;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene.

Molecular Properties

• Compound Name: ethane;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene
• PubChem CID: 158257180
• Molecular Formula: C56H102N2O2S2
• Molecular Weight: 899.58 g/mol
• Exact Mass: 898.74
• IUPAC Name: ethane;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene
• SMILES: CC.CC.CC.CC.CC.CC.CC(C)c1cccn1C.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccn(C)c1.CC(C)c1ccoc1.CC(C)c1ccsc1
• InChI: InChI=1S/2C8H13N.2C7H10O.2C7H10S.6C2H6/c1-7(2)8-4-5-9(3)6-8;1-7(2)8-5-4-6-9(8)3;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;6*1-2/h2*4-7H,1-3H3;4*3-6H,1-2H3;6*1-2H3
• InChIKey: GHKRUQQMUNXXCQ-UHFFFAOYSA-N
• XLogP: 21.00
• TPSA: 36.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.58
LogP ≤ 5	21.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene?

The IUPAC name of ethane;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene (CID 158257180) is ethane;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene.

What is the SMILES notation for ethane;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene?

The canonical SMILES for ethane;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene is CC.CC.CC.CC.CC.CC.CC(C)c1cccn1C.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccn(C)c1.CC(C)c1ccoc1.CC(C)c1ccsc1.

What is the InChIKey of ethane;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene?

The InChIKey is GHKRUQQMUNXXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H13N.2C7H10O.2C7H10S.6C2H6/c1-7(2)8-4-5-9(3)6-8;1-7(2)8-5-4-6-9(8)3;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;6*1-2/h2*4-7H,1-3H3;4*3-6H,1-2H3;6*1-2H3.

What are the key properties of ethane;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene?

ethane;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene has a molecular weight of 899.58 g/mol, XLogP of 21.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene is sourced from PubChem (CID 158257180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).