1-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-2-one

C12H14OS — CID 117203686

IUPAC1-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-2-one
SMILESCC(=O)Cc1ccc2c(c1)SCC2C
InChIInChI=1S/C12H14OS/c1-8-7-14-12-6-10(5-9(2)13)3-4-11(8)12/h3-4,6,8H,5,7H2,1-2H3
InChIKeyDFVLRIDBMCUTRB-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.03
Rot. Bonds2

About 1-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-2-one

1-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-2-one (PubChem CID 117203686) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 1-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-2-one
PubChem CID117203686
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name1-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-2-one
SMILESCC(=O)Cc1ccc2c(c1)SCC2C
InChIInChI=1S/C12H14OS/c1-8-7-14-12-6-10(5-9(2)13)3-4-11(8)12/h3-4,6,8H,5,7H2,1-2H3
InChIKeyDFVLRIDBMCUTRB-UHFFFAOYSA-N
XLogP3.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-2-one?
The IUPAC name of 1-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-2-one (CID 117203686) is 1-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-2-one.
What is the SMILES notation for 1-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-2-one?
The canonical SMILES for 1-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-2-one is CC(=O)Cc1ccc2c(c1)SCC2C.
What is the InChIKey of 1-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-2-one?
The InChIKey is DFVLRIDBMCUTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-8-7-14-12-6-10(5-9(2)13)3-4-11(8)12/h3-4,6,8H,5,7H2,1-2H3.
What are the key properties of 1-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-2-one?
1-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-2-one has a molecular weight of 206.31 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-2-one is sourced from PubChem (CID 117203686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).