1-(2,3-dihydro-1-benzothiophen-2-yl)-2-methylbutan-1-one

C13H16OS — CID 130171276

IUPAC1-(2,3-dihydro-1-benzothiophen-2-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)C1Cc2ccccc2S1
InChIInChI=1S/C13H16OS/c1-3-9(2)13(14)12-8-10-6-4-5-7-11(10)15-12/h4-7,9,12H,3,8H2,1-2H3
InChIKeyQZXNBFWAHLAQTH-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.32
Rot. Bonds3

About 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-methylbutan-1-one

1-(2,3-dihydro-1-benzothiophen-2-yl)-2-methylbutan-1-one (PubChem CID 130171276) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-yl)-2-methylbutan-1-one
PubChem CID130171276
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)C1Cc2ccccc2S1
InChIInChI=1S/C13H16OS/c1-3-9(2)13(14)12-8-10-6-4-5-7-11(10)15-12/h4-7,9,12H,3,8H2,1-2H3
InChIKeyQZXNBFWAHLAQTH-UHFFFAOYSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid
CID 43171234
2,3-dihydro-1-benzothiophene-2-carboxylate
CID 74756271
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
N-(2-aminopropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217051
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid
CID 43354086
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxybutanoic acid
CID 43170318
methyl (2R)-3-[[(2R)-2,3-dihydro-1-benzothiophene-2-carbonyl]-methylamino]-2-methylpropanoate
CID 94250151
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79214197
N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79214789
1-(2,3-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-en-1-one
CID 130171272
N-(3-bromo-2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114313238
cyclopropyl(2,3-dihydro-1-benzothiophen-2-yl)methanone
CID 130171257

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-methylbutan-1-one?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-methylbutan-1-one (CID 130171276) is 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-methylbutan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-methylbutan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-methylbutan-1-one is CCC(C)C(=O)C1Cc2ccccc2S1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-methylbutan-1-one?
The InChIKey is QZXNBFWAHLAQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-3-9(2)13(14)12-8-10-6-4-5-7-11(10)15-12/h4-7,9,12H,3,8H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-methylbutan-1-one?
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-methylbutan-1-one has a molecular weight of 220.34 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-methylbutan-1-one is sourced from PubChem (CID 130171276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).