2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene

C31H47NO2S2 — CID 158151135

IUPAC2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene
SMILESCC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ccoc1.CC(C)(C)c1nccs1
InChIInChI=1S/2C8H12O.C8H12S.C7H11NS/c1-8(2,3)7-4-5-9-6-7;2*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-8-4-5-9-6/h3*4-6H,1-3H3;4-5H,1-3H3
InChIKeyFVCXKKDUXUASMK-UHFFFAOYSA-N
MW529.86 g/mol
LogP10.64
Rot. Bonds

About 2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene

2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene (PubChem CID 158151135) has the molecular formula C31H47NO2S2 and a molecular weight of 529.86 g/mol. Its IUPAC name is 2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene.

Molecular Properties

Compound Name2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene
PubChem CID158151135
Molecular FormulaC31H47NO2S2
Molecular Weight529.86 g/mol
Exact Mass529.30
IUPAC Name2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene
SMILESCC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ccoc1.CC(C)(C)c1nccs1
InChIInChI=1S/2C8H12O.C8H12S.C7H11NS/c1-8(2,3)7-4-5-9-6-7;2*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-8-4-5-9-6/h3*4-6H,1-3H3;4-5H,1-3H3
InChIKeyFVCXKKDUXUASMK-UHFFFAOYSA-N
XLogP10.64
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.86
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-[1-(5-Tert-butyl-4-methylthiophen-2-yl)-2-methylpropan-2-yl]-5-[2-(furan-2-yl)-2-methylpropyl]-1,3-thiazole
CID 130219473
2-[5-(Furan-2-yl)-2,5-dimethylhexan-2-yl]-1,3-thiazole
CID 134480983
Ethane;2-ethylfuran;2-propyl-1,3-thiazole
CID 142909543
2-Ethyl-1,3-thiazole;2-propylfuran
CID 142910178
2-Propan-2-ylfuran;bis(2-propan-2-yl-1,3-thiazole);2-propan-2-ylthiophene
CID 157119020
2-(2-Methylpropyl)furan;2-(2-methylpropyl)-1,3-thiazole
CID 157550081
1,4-Ditert-butylbenzene;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,5-dimethylthiophene
CID 157933839
2,4-Dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene
CID 158076544
2-(2,2-Dimethylpropyl)furan;3-(2,2-dimethylpropyl)furan;2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)-1,3-thiazole;2-(2,2-dimethylpropyl)thiophene;3-(2,2-dimethylpropyl)thiophene
CID 158150487
2,5-Dimethylfuran;bis(2,5-dimethyl-1,3-thiazole);2,5-dimethylthiophene;1,4-xylene
CID 158184916
2,4-Dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;methane
CID 158331902
2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-4H-imidazole;5-tert-butyl-2H-pyrrole;5-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;tris(2-tert-butylthiophene);bis(3-tert-butylthiophene);methane
CID 158435848

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene?
The IUPAC name of 2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene (CID 158151135) is 2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene.
What is the SMILES notation for 2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene?
The canonical SMILES for 2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene is CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ccoc1.CC(C)(C)c1nccs1.
What is the InChIKey of 2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene?
The InChIKey is FVCXKKDUXUASMK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H12O.C8H12S.C7H11NS/c1-8(2,3)7-4-5-9-6-7;2*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-8-4-5-9-6/h3*4-6H,1-3H3;4-5H,1-3H3.
What are the key properties of 2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene?
2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene has a molecular weight of 529.86 g/mol, XLogP of 10.64, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene is sourced from PubChem (CID 158151135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).