1-(1-benzothiophen-7-yl)-2-methoxybutan-1-one

C13H14O2S — CID 116707119

IUPAC1-(1-benzothiophen-7-yl)-2-methoxybutan-1-one
SMILESCCC(OC)C(=O)c1cccc2ccsc12
InChIInChI=1S/C13H14O2S/c1-3-11(15-2)12(14)10-6-4-5-9-7-8-16-13(9)10/h4-8,11H,3H2,1-2H3
InChIKeyOOOJIJNEKQIMQH-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.51
Rot. Bonds4

About 1-(1-benzothiophen-7-yl)-2-methoxybutan-1-one

1-(1-benzothiophen-7-yl)-2-methoxybutan-1-one (PubChem CID 116707119) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-(1-benzothiophen-7-yl)-2-methoxybutan-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-7-yl)-2-methoxybutan-1-one
PubChem CID116707119
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name1-(1-benzothiophen-7-yl)-2-methoxybutan-1-one
SMILESCCC(OC)C(=O)c1cccc2ccsc12
InChIInChI=1S/C13H14O2S/c1-3-11(15-2)12(14)10-6-4-5-9-7-8-16-13(9)10/h4-8,11H,3H2,1-2H3
InChIKeyOOOJIJNEKQIMQH-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-7-yl)-2-methoxybutan-1-one?
The IUPAC name of 1-(1-benzothiophen-7-yl)-2-methoxybutan-1-one (CID 116707119) is 1-(1-benzothiophen-7-yl)-2-methoxybutan-1-one.
What is the SMILES notation for 1-(1-benzothiophen-7-yl)-2-methoxybutan-1-one?
The canonical SMILES for 1-(1-benzothiophen-7-yl)-2-methoxybutan-1-one is CCC(OC)C(=O)c1cccc2ccsc12.
What is the InChIKey of 1-(1-benzothiophen-7-yl)-2-methoxybutan-1-one?
The InChIKey is OOOJIJNEKQIMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-3-11(15-2)12(14)10-6-4-5-9-7-8-16-13(9)10/h4-8,11H,3H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-7-yl)-2-methoxybutan-1-one?
1-(1-benzothiophen-7-yl)-2-methoxybutan-1-one has a molecular weight of 234.32 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-7-yl)-2-methoxybutan-1-one is sourced from PubChem (CID 116707119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).