3-tert-butylfuran;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,3-thiazole;3-tert-butylthiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene

C64H97N5O2S5 — CID 158940114

IUPAC3-tert-butylfuran;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,3-thiazole;3-tert-butylthiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene
SMILESCC(C)(C)c1cc[nH]c1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cscn1.CC(C)c1ccc[nH]1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1cncs1.CC(C)c1nccs1
InChIInChI=1S/C8H13N.C8H12O.C8H12S.C7H11NS.C7H11N.C7H10O.C7H10S.2C6H9NS/c3*1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-9-5-8-6;3*1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-4-8-6;1-5(2)6-7-3-4-8-6/h4-6,9H,1-3H3;2*4-6H,1-3H3;4-5H,1-3H3;3-6,8H,1-2H3;2*3-6H,1-2H3;2*3-5H,1-2H3
InChIKeyJKDIEDDANFCWES-UHFFFAOYSA-N
MW1128.85 g/mol
LogP22.32
Rot. Bonds5

About 3-tert-butylfuran;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,3-thiazole;3-tert-butylthiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene

3-tert-butylfuran;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,3-thiazole;3-tert-butylthiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene (PubChem CID 158940114) has the molecular formula C64H97N5O2S5 and a molecular weight of 1128.85 g/mol. Its IUPAC name is 3-tert-butylfuran;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,3-thiazole;3-tert-butylthiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene.

Molecular Properties

Compound Name3-tert-butylfuran;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,3-thiazole;3-tert-butylthiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene
PubChem CID158940114
Molecular FormulaC64H97N5O2S5
Molecular Weight1128.85 g/mol
Exact Mass1127.62
IUPAC Name3-tert-butylfuran;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,3-thiazole;3-tert-butylthiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene
SMILESCC(C)(C)c1cc[nH]c1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cscn1.CC(C)c1ccc[nH]1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1cncs1.CC(C)c1nccs1
InChIInChI=1S/C8H13N.C8H12O.C8H12S.C7H11NS.C7H11N.C7H10O.C7H10S.2C6H9NS/c3*1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-9-5-8-6;3*1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-4-8-6;1-5(2)6-7-3-4-8-6/h4-6,9H,1-3H3;2*4-6H,1-3H3;4-5H,1-3H3;3-6,8H,1-2H3;2*3-6H,1-2H3;2*3-5H,1-2H3
InChIKeyJKDIEDDANFCWES-UHFFFAOYSA-N
XLogP22.32
TPSA96.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001128.85
LogP ≤ 522.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-tert-butylfuran;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,3-thiazole;3-tert-butylthiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene with MolForge

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Launch Full Analysis

Related Compounds

4-[4-deuterio-3-[3-(1H-pyrrol-2-yl)furan-2-yl]thiophen-2-yl]-1,3-thiazole
CID 91804953
1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-methyl-5-propan-2-ylthiophene;3-propan-2-ylfuran;3-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene
CID 157175649
1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;2-methylfuran;3-methylfuran;4-methyl-1H-pyrazole;bis(5-methyl-1H-pyrazole);2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;5-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;3,4,5-trimethyl-1,2-oxazole
CID 157212422
2,4-Ditert-butyl-4,5-dihydro-1,3-oxazole;2,4-ditert-butylfuran;2,4-ditert-butyl-1,3-oxazole;1,3-ditert-butylpyrrole;bis(1,3-ditert-butylpyrrolidine);2,4-ditert-butyl-1,3-thiazole
CID 157241775
bis(2,3-di(propan-2-yl)furan);3,4-di(propan-2-yl)furan;bis(2,3-di(propan-2-yl)-1H-pyrrole);bis(2,3-di(propan-2-yl)thiophene);3,4-di(propan-2-yl)thiophene;ethane
CID 157371707
1-Methyl-2-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;2-propan-2-ylthiophene
CID 157392525
3-(2,2-dimethylpropyl)furan;2-(2,2-dimethylpropyl)-1H-pyrrole;3-(2,2-dimethylpropyl)-1H-pyrrole;3-(2,2-dimethylpropyl)thiophene;ethane;2-methylbutane;2-methylpropylbenzene;2-(2-methylpropyl)furan;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;2-(2-methylpropyl)thiophene;oxolane
CID 157396888
2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 157431953
Cumene;1-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene
CID 157439072
ethane;2-methylfuran;2-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;toluene
CID 157441369
2,3-di(propan-2-yl)furan;4,5-di(propan-2-yl)-2H-pyrrole;3,4-di(propan-2-yl)-1,2-thiazole;4,5-di(propan-2-yl)-1,3-thiazole;2,3-di(propan-2-yl)thiophene;bis(1-methyl-3,4-di(propan-2-yl)pyrazole);bis(1-methyl-3,5-di(propan-2-yl)pyrazole);1-methyl-4,5-di(propan-2-yl)pyrazole;2-methyl-4,5-di(propan-2-yl)-1,3-thiazole
CID 157522959
ethane;methane;2-methylfuran;3-methylfuran;2-methyl-1,3-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;1-methylpyrrole;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;toluene
CID 157532559

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylfuran;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,3-thiazole;3-tert-butylthiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene?
The IUPAC name of 3-tert-butylfuran;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,3-thiazole;3-tert-butylthiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene (CID 158940114) is 3-tert-butylfuran;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,3-thiazole;3-tert-butylthiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene.
What is the SMILES notation for 3-tert-butylfuran;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,3-thiazole;3-tert-butylthiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene?
The canonical SMILES for 3-tert-butylfuran;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,3-thiazole;3-tert-butylthiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene is CC(C)(C)c1cc[nH]c1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cscn1.CC(C)c1ccc[nH]1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1cncs1.CC(C)c1nccs1.
What is the InChIKey of 3-tert-butylfuran;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,3-thiazole;3-tert-butylthiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene?
The InChIKey is JKDIEDDANFCWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N.C8H12O.C8H12S.C7H11NS.C7H11N.C7H10O.C7H10S.2C6H9NS/c3*1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-9-5-8-6;3*1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-4-8-6;1-5(2)6-7-3-4-8-6/h4-6,9H,1-3H3;2*4-6H,1-3H3;4-5H,1-3H3;3-6,8H,1-2H3;2*3-6H,1-2H3;2*3-5H,1-2H3.
What are the key properties of 3-tert-butylfuran;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,3-thiazole;3-tert-butylthiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene?
3-tert-butylfuran;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,3-thiazole;3-tert-butylthiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene has a molecular weight of 1128.85 g/mol, XLogP of 22.32, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylfuran;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,3-thiazole;3-tert-butylthiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene is sourced from PubChem (CID 158940114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).