2-butyl-1-benzothiophene

C12H14S — CID 10655312

IUPAC2-butyl-1-benzothiophene
SMILESCCCCc1cc2ccccc2s1
InChIInChI=1S/C12H14S/c1-2-3-7-11-9-10-6-4-5-8-12(10)13-11/h4-6,8-9H,2-3,7H2,1H3
InChIKeyYDANFNUATFWKJU-UHFFFAOYSA-N
MW190.31 g/mol
LogP4.24
Rot. Bonds3

About 2-butyl-1-benzothiophene

2-butyl-1-benzothiophene (PubChem CID 10655312) has the molecular formula C12H14S and a molecular weight of 190.31 g/mol. Its IUPAC name is 2-butyl-1-benzothiophene.

Molecular Properties

Compound Name2-butyl-1-benzothiophene
PubChem CID10655312
Molecular FormulaC12H14S
Molecular Weight190.31 g/mol
Exact Mass190.08
IUPAC Name2-butyl-1-benzothiophene
SMILESCCCCc1cc2ccccc2s1
InChIInChI=1S/C12H14S/c1-2-3-7-11-9-10-6-4-5-8-12(10)13-11/h4-6,8-9H,2-3,7H2,1H3
InChIKeyYDANFNUATFWKJU-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-benzothiophene?
The IUPAC name of 2-butyl-1-benzothiophene (CID 10655312) is 2-butyl-1-benzothiophene.
What is the SMILES notation for 2-butyl-1-benzothiophene?
The canonical SMILES for 2-butyl-1-benzothiophene is CCCCc1cc2ccccc2s1.
What is the InChIKey of 2-butyl-1-benzothiophene?
The InChIKey is YDANFNUATFWKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14S/c1-2-3-7-11-9-10-6-4-5-8-12(10)13-11/h4-6,8-9H,2-3,7H2,1H3.
What are the key properties of 2-butyl-1-benzothiophene?
2-butyl-1-benzothiophene has a molecular weight of 190.31 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-benzothiophene is sourced from PubChem (CID 10655312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).