2-tert-butylfuran;3-tert-butylfuran;1-tert-butyl-4-methylbenzene;2-tert-butylthiophene;3-tert-butylthiophene

C43H64O2S2 — CID 158122010

IUPAC2-tert-butylfuran;3-tert-butylfuran;1-tert-butyl-4-methylbenzene;2-tert-butylthiophene;3-tert-butylthiophene
SMILESCC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccsc1.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C11H16.2C8H12O.2C8H12S/c1-9-5-7-10(8-6-9)11(2,3)4;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7/h5-8H,1-4H3;4*4-6H,1-3H3
InChIKeyFRSIDJUPHRGIIH-UHFFFAOYSA-N
MW677.12 g/mol
LogP14.54
Rot. Bonds

About 2-tert-butylfuran;3-tert-butylfuran;1-tert-butyl-4-methylbenzene;2-tert-butylthiophene;3-tert-butylthiophene

2-tert-butylfuran;3-tert-butylfuran;1-tert-butyl-4-methylbenzene;2-tert-butylthiophene;3-tert-butylthiophene (PubChem CID 158122010) has the molecular formula C43H64O2S2 and a molecular weight of 677.12 g/mol. Its IUPAC name is 2-tert-butylfuran;3-tert-butylfuran;1-tert-butyl-4-methylbenzene;2-tert-butylthiophene;3-tert-butylthiophene.

Molecular Properties

Compound Name2-tert-butylfuran;3-tert-butylfuran;1-tert-butyl-4-methylbenzene;2-tert-butylthiophene;3-tert-butylthiophene
PubChem CID158122010
Molecular FormulaC43H64O2S2
Molecular Weight677.12 g/mol
Exact Mass676.43
IUPAC Name2-tert-butylfuran;3-tert-butylfuran;1-tert-butyl-4-methylbenzene;2-tert-butylthiophene;3-tert-butylthiophene
SMILESCC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccsc1.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C11H16.2C8H12O.2C8H12S/c1-9-5-7-10(8-6-9)11(2,3)4;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7/h5-8H,1-4H3;4*4-6H,1-3H3
InChIKeyFRSIDJUPHRGIIH-UHFFFAOYSA-N
XLogP14.54
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.12
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;2-tert-butylcyclopenta-1,3-diene;2-tert-butylfuran;3-tert-butylfuran;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butylthiophene;3-tert-butylthiophene;ethane
CID 160701715
2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-4H-imidazole;2-tert-butyl-1,3-oxazole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;5-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);tris(2-tert-butylthiophene);bis(3-tert-butylthiophene)
CID 159137371
1-(furan-3-yl)-1-thiophen-2-ylethanol
CID 63947725
2-tert-butyl-1H-imidazole;2-tert-butylthiophene;3-tert-butylthiophene
CID 167694355
2-tert-butylthiophene;methanamine
CID 143976463
N-[2-(furan-2-yl)-2-(furan-3-yl)-2-hydroxyethyl]-3-thiophen-3-ylprop-2-enamide
CID 171137083
N-[2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]-2,5-dimethylbenzamide
CID 121018387
2-amino-1-thiophen-2-yl-1-thiophen-3-ylethanol
CID 139027677
methyl 2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylacetate
CID 118798449
CID 158971917
CID 158971917
N-[(2R)-2-(furan-2-yl)-2-(furan-3-yl)-2-hydroxyethyl]-4-thiophen-3-ylbenzamide
CID 129354528
bis(2-tert-butyl-1,3-dimethylbenzene);tris(1-tert-butyl-2-methylbenzene);1-tert-butyl-9-phenylcarbazole;2-tert-butylthiophene;3-tert-butylthiophene
CID 165033490

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylfuran;3-tert-butylfuran;1-tert-butyl-4-methylbenzene;2-tert-butylthiophene;3-tert-butylthiophene?
The IUPAC name of 2-tert-butylfuran;3-tert-butylfuran;1-tert-butyl-4-methylbenzene;2-tert-butylthiophene;3-tert-butylthiophene (CID 158122010) is 2-tert-butylfuran;3-tert-butylfuran;1-tert-butyl-4-methylbenzene;2-tert-butylthiophene;3-tert-butylthiophene.
What is the SMILES notation for 2-tert-butylfuran;3-tert-butylfuran;1-tert-butyl-4-methylbenzene;2-tert-butylthiophene;3-tert-butylthiophene?
The canonical SMILES for 2-tert-butylfuran;3-tert-butylfuran;1-tert-butyl-4-methylbenzene;2-tert-butylthiophene;3-tert-butylthiophene is CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccsc1.Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-tert-butylfuran;3-tert-butylfuran;1-tert-butyl-4-methylbenzene;2-tert-butylthiophene;3-tert-butylthiophene?
The InChIKey is FRSIDJUPHRGIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.2C8H12O.2C8H12S/c1-9-5-7-10(8-6-9)11(2,3)4;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7/h5-8H,1-4H3;4*4-6H,1-3H3.
What are the key properties of 2-tert-butylfuran;3-tert-butylfuran;1-tert-butyl-4-methylbenzene;2-tert-butylthiophene;3-tert-butylthiophene?
2-tert-butylfuran;3-tert-butylfuran;1-tert-butyl-4-methylbenzene;2-tert-butylthiophene;3-tert-butylthiophene has a molecular weight of 677.12 g/mol, XLogP of 14.54, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylfuran;3-tert-butylfuran;1-tert-butyl-4-methylbenzene;2-tert-butylthiophene;3-tert-butylthiophene is sourced from PubChem (CID 158122010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).