Ethane;2-propan-2-ylfuran;3-propan-2-ylfuran;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;5-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
C95H175N7O5S3 — CID 158826266
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACethane;2-propan-2-ylfuran;3-propan-2-ylfuran;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;5-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1cc[nH]c1.CC(C)c1ccc[nH]1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccno1.CC(C)c1ccns1.CC(C)c1ccoc1.CC(C)c1ccon1.CC(C)c1ccsc1.CC(C)c1cnoc1.CC(C)n1cccc1
InChIInChI=1S/3C7H11N.2C7H10O.2C7H10S.3C6H9NO.C6H9NS.11C2H6/c1-6(2)7-3-4-8-5-7;1-7(2)8-5-3-4-6-8;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;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-8-4-6;1-5(2)6-3-4-8-7-6;2*1-5(2)6-3-4-7-8-6;11*1-2/h3-6,8H,1-2H3;3-7H,1-2H3;3-6,8H,1-2H3;4*3-6H,1-2H3;4*3-5H,1-2H3;11*1-2H3
InChIKeyIWMNKURPNISNIJ-UHFFFAOYSA-N
MW1591.69 g/mol
LogP35.84
Rot. Bonds11
About Ethane;2-propan-2-ylfuran;3-propan-2-ylfuran;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;5-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
Ethane;2-propan-2-ylfuran;3-propan-2-ylfuran;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;5-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene (PubChem CID 158826266) has the molecular formula C95H175N7O5S3 and a molecular weight of 1591.69 g/mol. Its IUPAC name is ethane;2-propan-2-ylfuran;3-propan-2-ylfuran;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;5-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene.
Molecular Properties
| Compound Name | Ethane;2-propan-2-ylfuran;3-propan-2-ylfuran;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;5-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene |
|---|---|
| PubChem CID | 158826266 |
| Molecular Formula | C95H175N7O5S3 |
| Molecular Weight | 1591.69 g/mol |
| Exact Mass | 1590.28 |
| IUPAC Name | ethane;2-propan-2-ylfuran;3-propan-2-ylfuran;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;5-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene |
| SMILES | CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1cc[nH]c1.CC(C)c1ccc[nH]1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccno1.CC(C)c1ccns1.CC(C)c1ccoc1.CC(C)c1ccon1.CC(C)c1ccsc1.CC(C)c1cnoc1.CC(C)n1cccc1 |
| InChI | InChI=1S/3C7H11N.2C7H10O.2C7H10S.3C6H9NO.C6H9NS.11C2H6/c1-6(2)7-3-4-8-5-7;1-7(2)8-5-3-4-6-8;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;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-8-4-6;1-5(2)6-3-4-8-7-6;2*1-5(2)6-3-4-7-8-6;11*1-2/h3-6,8H,1-2H3;3-7H,1-2H3;3-6,8H,1-2H3;4*3-6H,1-2H3;4*3-5H,1-2H3;11*1-2H3 |
| InChIKey | IWMNKURPNISNIJ-UHFFFAOYSA-N |
| XLogP | 35.84 |
| TPSA | 153.77 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 110 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1591.69 |
| LogP ≤ 5 | 35.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of Ethane;2-propan-2-ylfuran;3-propan-2-ylfuran;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;5-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
The IUPAC name of Ethane;2-propan-2-ylfuran;3-propan-2-ylfuran;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;5-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene (CID 158826266) is ethane;2-propan-2-ylfuran;3-propan-2-ylfuran;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;5-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene.
What is the SMILES notation for Ethane;2-propan-2-ylfuran;3-propan-2-ylfuran;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;5-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
The canonical SMILES for Ethane;2-propan-2-ylfuran;3-propan-2-ylfuran;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;5-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1cc[nH]c1.CC(C)c1ccc[nH]1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccno1.CC(C)c1ccns1.CC(C)c1ccoc1.CC(C)c1ccon1.CC(C)c1ccsc1.CC(C)c1cnoc1.CC(C)n1cccc1.
What is the InChIKey of Ethane;2-propan-2-ylfuran;3-propan-2-ylfuran;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;5-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
The InChIKey is IWMNKURPNISNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H11N.2C7H10O.2C7H10S.3C6H9NO.C6H9NS.11C2H6/c1-6(2)7-3-4-8-5-7;1-7(2)8-5-3-4-6-8;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;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-8-4-6;1-5(2)6-3-4-8-7-6;2*1-5(2)6-3-4-7-8-6;11*1-2/h3-6,8H,1-2H3;3-7H,1-2H3;3-6,8H,1-2H3;4*3-6H,1-2H3;4*3-5H,1-2H3;11*1-2H3.
What are the key properties of Ethane;2-propan-2-ylfuran;3-propan-2-ylfuran;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;5-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
Ethane;2-propan-2-ylfuran;3-propan-2-ylfuran;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;5-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene has a molecular weight of 1591.69 g/mol, XLogP of 35.84, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for Ethane;2-propan-2-ylfuran;3-propan-2-ylfuran;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;5-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene is sourced from PubChem (CID 158826266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158826266 — identifiers, structure, computed properties (public domain)
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