2-propyl-1-benzothiophene

C11H12S — CID 590313

IUPAC2-propyl-1-benzothiophene
SMILESCCCc1cc2ccccc2s1
InChIInChI=1S/C11H12S/c1-2-5-10-8-9-6-3-4-7-11(9)12-10/h3-4,6-8H,2,5H2,1H3
InChIKeyIBJARYHUXSJWRZ-UHFFFAOYSA-N
MW176.28 g/mol
LogP3.85
Rot. Bonds2

About 2-propyl-1-benzothiophene

2-propyl-1-benzothiophene (PubChem CID 590313) has the molecular formula C11H12S and a molecular weight of 176.28 g/mol. Its IUPAC name is 2-propyl-1-benzothiophene.

Molecular Properties

Compound Name2-propyl-1-benzothiophene
PubChem CID590313
Molecular FormulaC11H12S
Molecular Weight176.28 g/mol
Exact Mass176.07
IUPAC Name2-propyl-1-benzothiophene
SMILESCCCc1cc2ccccc2s1
InChIInChI=1S/C11H12S/c1-2-5-10-8-9-6-3-4-7-11(9)12-10/h3-4,6-8H,2,5H2,1H3
InChIKeyIBJARYHUXSJWRZ-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-1-benzothiophene?
The IUPAC name of 2-propyl-1-benzothiophene (CID 590313) is 2-propyl-1-benzothiophene.
What is the SMILES notation for 2-propyl-1-benzothiophene?
The canonical SMILES for 2-propyl-1-benzothiophene is CCCc1cc2ccccc2s1.
What is the InChIKey of 2-propyl-1-benzothiophene?
The InChIKey is IBJARYHUXSJWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12S/c1-2-5-10-8-9-6-3-4-7-11(9)12-10/h3-4,6-8H,2,5H2,1H3.
What are the key properties of 2-propyl-1-benzothiophene?
2-propyl-1-benzothiophene has a molecular weight of 176.28 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1-benzothiophene is sourced from PubChem (CID 590313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).