1-(3,5-dimethyl-1-benzothiophen-2-yl)ethanone

C12H12OS — CID 605167

IUPAC1-(3,5-dimethyl-1-benzothiophen-2-yl)ethanone
SMILESCC(=O)c1sc2ccc(C)cc2c1C
InChIInChI=1S/C12H12OS/c1-7-4-5-11-10(6-7)8(2)12(14-11)9(3)13/h4-6H,1-3H3
InChIKeyBNHSEASQDNHGLK-UHFFFAOYSA-N
MW204.29 g/mol
LogP3.72
Rot. Bonds1

About 1-(3,5-dimethyl-1-benzothiophen-2-yl)ethanone

1-(3,5-dimethyl-1-benzothiophen-2-yl)ethanone (PubChem CID 605167) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-benzothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-benzothiophen-2-yl)ethanone
PubChem CID605167
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name1-(3,5-dimethyl-1-benzothiophen-2-yl)ethanone
SMILESCC(=O)c1sc2ccc(C)cc2c1C
InChIInChI=1S/C12H12OS/c1-7-4-5-11-10(6-7)8(2)12(14-11)9(3)13/h4-6H,1-3H3
InChIKeyBNHSEASQDNHGLK-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-benzothiophen-2-yl)ethanone?
The IUPAC name of 1-(3,5-dimethyl-1-benzothiophen-2-yl)ethanone (CID 605167) is 1-(3,5-dimethyl-1-benzothiophen-2-yl)ethanone.
What is the SMILES notation for 1-(3,5-dimethyl-1-benzothiophen-2-yl)ethanone?
The canonical SMILES for 1-(3,5-dimethyl-1-benzothiophen-2-yl)ethanone is CC(=O)c1sc2ccc(C)cc2c1C.
What is the InChIKey of 1-(3,5-dimethyl-1-benzothiophen-2-yl)ethanone?
The InChIKey is BNHSEASQDNHGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS/c1-7-4-5-11-10(6-7)8(2)12(14-11)9(3)13/h4-6H,1-3H3.
What are the key properties of 1-(3,5-dimethyl-1-benzothiophen-2-yl)ethanone?
1-(3,5-dimethyl-1-benzothiophen-2-yl)ethanone has a molecular weight of 204.29 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-benzothiophen-2-yl)ethanone is sourced from PubChem (CID 605167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).