2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene

C33H36OS2 — CID 157296421

IUPAC2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene
SMILESCC(C)c1cc2ccccc2o1.CC(C)c1cc2ccccc2s1.CC(C)c1csc2ccccc12
InChIInChI=1S/C11H12O.2C11H12S/c1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-7-9-5-3-4-6-10(9)12-11/h3*3-8H,1-2H3
InChIKeyBBJZPYOFQFIJKQ-UHFFFAOYSA-N
MW512.78 g/mol
LogP11.61
Rot. Bonds3

About 2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene

2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene (PubChem CID 157296421) has the molecular formula C33H36OS2 and a molecular weight of 512.78 g/mol. Its IUPAC name is 2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene.

Molecular Properties

Compound Name2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene
PubChem CID157296421
Molecular FormulaC33H36OS2
Molecular Weight512.78 g/mol
Exact Mass512.22
IUPAC Name2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene
SMILESCC(C)c1cc2ccccc2o1.CC(C)c1cc2ccccc2s1.CC(C)c1csc2ccccc12
InChIInChI=1S/C11H12O.2C11H12S/c1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-7-9-5-3-4-6-10(9)12-11/h3*3-8H,1-2H3
InChIKeyBBJZPYOFQFIJKQ-UHFFFAOYSA-N
XLogP11.61
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene
CID 162107296
[1-benzofuran-2-yl(1-benzothiophen-2-yl)methyl]hydrazine
CID 105337766
propane;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;4-propan-2-yl-1-benzothiophene;5-propan-2-yl-1-benzothiophene;6-propan-2-yl-1-benzothiophene;7-propan-2-yl-1-benzothiophene
CID 159654553
1-benzothiophen-3-yl-(5-methyl-1-benzofuran-2-yl)methanamine
CID 105045167
1-(1-benzofuran-2-yl)-2-(1-benzothiophen-3-yl)ethanamine
CID 63738304
1-benzothiophen-2-yl-(5-methyl-1-benzofuran-2-yl)methanol
CID 115836357
1-(1-benzothiophen-2-yl)ethanamine
CID 3904659
2-(3-methylbutan-2-yl)-1-benzothiophene
CID 147738757
2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;2-propan-2-ylimidazo[1,2-a]pyridine;2-propan-2-ylimidazo[1,2-a]pyrimidine;2-propan-2-yl-1H-indene;2-propan-2-ylindolizine;2-propan-2-ylisoindole-1,3-dione;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 159787214
1-benzothiophen-2-yl-(5-bromo-1-benzofuran-2-yl)methanamine
CID 114910339
N-[1-(1-benzothiophen-2-yl)ethyl]oxan-4-amine
CID 115718255
2-(dimethoxymethyl)-1-benzothiophene
CID 119086272

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene?
The IUPAC name of 2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene (CID 157296421) is 2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene.
What is the SMILES notation for 2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene?
The canonical SMILES for 2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene is CC(C)c1cc2ccccc2o1.CC(C)c1cc2ccccc2s1.CC(C)c1csc2ccccc12.
What is the InChIKey of 2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene?
The InChIKey is BBJZPYOFQFIJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O.2C11H12S/c1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-7-9-5-3-4-6-10(9)12-11/h3*3-8H,1-2H3.
What are the key properties of 2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene?
2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene has a molecular weight of 512.78 g/mol, XLogP of 11.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene is sourced from PubChem (CID 157296421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).