methane;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;4-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,2-benzoxazole;7-propan-2-yl-1,3-benzoxazole

C87H113N7O7S — CID 159151663

About methane;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;4-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,2-benzoxazole;7-propan-2-yl-1,3-benzoxazole

methane;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;4-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,2-benzoxazole;7-propan-2-yl-1,3-benzoxazole (PubChem CID 159151663) has the molecular formula C87H113N7O7S and a molecular weight of 1400.97 g/mol. Its IUPAC name is methane;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;4-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,2-benzoxazole;7-propan-2-yl-1,3-benzoxazole.

Molecular Properties

• Compound Name: methane;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;4-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,2-benzoxazole;7-propan-2-yl-1,3-benzoxazole
• PubChem CID: 159151663
• Molecular Formula: C87H113N7O7S
• Molecular Weight: 1400.97 g/mol
• Exact Mass: 1399.84
• IUPAC Name: methane;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;4-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,2-benzoxazole;7-propan-2-yl-1,3-benzoxazole
• SMILES: C.C.C.C.C.C.CC(C)c1cc2ccccc2s1.CC(C)c1ccc2cnoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2oncc2c1.CC(C)c1cccc2cnoc12.CC(C)c1cccc2ncoc12.CC(C)c1cccc2oncc12.CC(C)c1noc2ccccc12
• InChI: InChI=1S/C11H12S.7C10H11NO.6CH4/c1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-3-4-9-6-11-12-10(9)5-8;1-7(2)8-4-3-5-10-9(8)6-11-12-10;1-7(2)8-4-3-5-9-10(8)12-6-11-9;1-7(2)9-5-3-4-8-6-11-12-10(8)9;1-7(2)10-8-5-3-4-6-9(8)12-11-10;;;;;;/h3-8H,1-2H3;7*3-7H,1-2H3;6*1H4
• InChIKey: KJJJENMWEMFZFA-UHFFFAOYSA-N
• XLogP: 28.50
• TPSA: 182.21 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1400.97
LogP ≤ 5	28.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of methane;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;4-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,2-benzoxazole;7-propan-2-yl-1,3-benzoxazole?

The IUPAC name of methane;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;4-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,2-benzoxazole;7-propan-2-yl-1,3-benzoxazole (CID 159151663) is methane;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;4-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,2-benzoxazole;7-propan-2-yl-1,3-benzoxazole.

What is the SMILES notation for methane;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;4-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,2-benzoxazole;7-propan-2-yl-1,3-benzoxazole?

The canonical SMILES for methane;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;4-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,2-benzoxazole;7-propan-2-yl-1,3-benzoxazole is C.C.C.C.C.C.CC(C)c1cc2ccccc2s1.CC(C)c1ccc2cnoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2oncc2c1.CC(C)c1cccc2cnoc12.CC(C)c1cccc2ncoc12.CC(C)c1cccc2oncc12.CC(C)c1noc2ccccc12.

What is the InChIKey of methane;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;4-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,2-benzoxazole;7-propan-2-yl-1,3-benzoxazole?

The InChIKey is KJJJENMWEMFZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12S.7C10H11NO.6CH4/c1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-3-4-9-6-11-12-10(9)5-8;1-7(2)8-4-3-5-10-9(8)6-11-12-10;1-7(2)8-4-3-5-9-10(8)12-6-11-9;1-7(2)9-5-3-4-8-6-11-12-10(8)9;1-7(2)10-8-5-3-4-6-9(8)12-11-10;;;;;;/h3-8H,1-2H3;7*3-7H,1-2H3;6*1H4.

What are the key properties of methane;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;4-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,2-benzoxazole;7-propan-2-yl-1,3-benzoxazole?

methane;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;4-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,2-benzoxazole;7-propan-2-yl-1,3-benzoxazole has a molecular weight of 1400.97 g/mol, XLogP of 28.50, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methane;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;4-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,2-benzoxazole;7-propan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 159151663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).