5-propan-2-yl-1-benzothiophene;5-propan-2-yl-6,7-dihydro-1-benzofuran

C22H26OS — CID 177178329

IUPAC5-propan-2-yl-1-benzothiophene;5-propan-2-yl-6,7-dihydro-1-benzofuran
SMILESCC(C)C1=Cc2ccoc2CC1.CC(C)c1ccc2sccc2c1
InChIInChI=1S/C11H14O.C11H12S/c2*1-8(2)9-3-4-11-10(7-9)5-6-12-11/h5-8H,3-4H2,1-2H3;3-8H,1-2H3
InChIKeyCOGKOHSRLNAKDS-UHFFFAOYSA-N
MW338.52 g/mol
LogP7.29
Rot. Bonds2

About 5-propan-2-yl-1-benzothiophene;5-propan-2-yl-6,7-dihydro-1-benzofuran

5-propan-2-yl-1-benzothiophene;5-propan-2-yl-6,7-dihydro-1-benzofuran (PubChem CID 177178329) has the molecular formula C22H26OS and a molecular weight of 338.52 g/mol. Its IUPAC name is 5-propan-2-yl-1-benzothiophene;5-propan-2-yl-6,7-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-propan-2-yl-1-benzothiophene;5-propan-2-yl-6,7-dihydro-1-benzofuran
PubChem CID177178329
Molecular FormulaC22H26OS
Molecular Weight338.52 g/mol
Exact Mass338.17
IUPAC Name5-propan-2-yl-1-benzothiophene;5-propan-2-yl-6,7-dihydro-1-benzofuran
SMILESCC(C)C1=Cc2ccoc2CC1.CC(C)c1ccc2sccc2c1
InChIInChI=1S/C11H14O.C11H12S/c2*1-8(2)9-3-4-11-10(7-9)5-6-12-11/h5-8H,3-4H2,1-2H3;3-8H,1-2H3
InChIKeyCOGKOHSRLNAKDS-UHFFFAOYSA-N
XLogP7.29
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.52
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1-benzothiophene;5-propan-2-yl-6,7-dihydro-1-benzofuran?
The IUPAC name of 5-propan-2-yl-1-benzothiophene;5-propan-2-yl-6,7-dihydro-1-benzofuran (CID 177178329) is 5-propan-2-yl-1-benzothiophene;5-propan-2-yl-6,7-dihydro-1-benzofuran.
What is the SMILES notation for 5-propan-2-yl-1-benzothiophene;5-propan-2-yl-6,7-dihydro-1-benzofuran?
The canonical SMILES for 5-propan-2-yl-1-benzothiophene;5-propan-2-yl-6,7-dihydro-1-benzofuran is CC(C)C1=Cc2ccoc2CC1.CC(C)c1ccc2sccc2c1.
What is the InChIKey of 5-propan-2-yl-1-benzothiophene;5-propan-2-yl-6,7-dihydro-1-benzofuran?
The InChIKey is COGKOHSRLNAKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C11H12S/c2*1-8(2)9-3-4-11-10(7-9)5-6-12-11/h5-8H,3-4H2,1-2H3;3-8H,1-2H3.
What are the key properties of 5-propan-2-yl-1-benzothiophene;5-propan-2-yl-6,7-dihydro-1-benzofuran?
5-propan-2-yl-1-benzothiophene;5-propan-2-yl-6,7-dihydro-1-benzofuran has a molecular weight of 338.52 g/mol, XLogP of 7.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1-benzothiophene;5-propan-2-yl-6,7-dihydro-1-benzofuran is sourced from PubChem (CID 177178329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).