2,2-diacetyl-1-benzothiophen-3-one

C12H10O3S — CID 102166292

IUPAC2,2-diacetyl-1-benzothiophen-3-one
SMILESCC(=O)C1(C(C)=O)Sc2ccccc2C1=O
InChIInChI=1S/C12H10O3S/c1-7(13)12(8(2)14)11(15)9-5-3-4-6-10(9)16-12/h3-6H,1-2H3
InChIKeyAWAILSAEURBDCW-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.89
Rot. Bonds2

About 2,2-diacetyl-1-benzothiophen-3-one

2,2-diacetyl-1-benzothiophen-3-one (PubChem CID 102166292) has the molecular formula C12H10O3S and a molecular weight of 234.28 g/mol. Its IUPAC name is 2,2-diacetyl-1-benzothiophen-3-one.

Molecular Properties

Compound Name2,2-diacetyl-1-benzothiophen-3-one
PubChem CID102166292
Molecular FormulaC12H10O3S
Molecular Weight234.28 g/mol
Exact Mass234.04
IUPAC Name2,2-diacetyl-1-benzothiophen-3-one
SMILESCC(=O)C1(C(C)=O)Sc2ccccc2C1=O
InChIInChI=1S/C12H10O3S/c1-7(13)12(8(2)14)11(15)9-5-3-4-6-10(9)16-12/h3-6H,1-2H3
InChIKeyAWAILSAEURBDCW-UHFFFAOYSA-N
XLogP1.89
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

biphenylene;propan-2-one
CID 174440223
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1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione
CID 56594318
acetic acid;naphthalene-1,4-dione
CID 163817542
3-acetyl-2-methyl-2,3-dihydrothiochromen-4-one
CID 12677775
2,2-dimethyl-3-methylidenethiochromen-4-one
CID 10560141
(2Z)-2-(1-phenylethylidene)-1-benzothiophen-3-one
CID 10682252
(2S)-5'-methyl-2'-phenylspiro[1-benzothiophene-2,4'-pyrazole]-3,3'-dione
CID 7714795
biphenylene;2-methylprop-2-enoic acid
CID 174864090
acetic acid;thianthrene;thianthrene 5-oxide
CID 159806519
(2-chloro-1,3-dioxoinden-2-yl) acetate
CID 12675777
N-(2-anilino-1,3-dioxoinden-2-yl)acetamide
CID 91678904

Frequently Asked Questions

What is the IUPAC name of 2,2-diacetyl-1-benzothiophen-3-one?
The IUPAC name of 2,2-diacetyl-1-benzothiophen-3-one (CID 102166292) is 2,2-diacetyl-1-benzothiophen-3-one.
What is the SMILES notation for 2,2-diacetyl-1-benzothiophen-3-one?
The canonical SMILES for 2,2-diacetyl-1-benzothiophen-3-one is CC(=O)C1(C(C)=O)Sc2ccccc2C1=O.
What is the InChIKey of 2,2-diacetyl-1-benzothiophen-3-one?
The InChIKey is AWAILSAEURBDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3S/c1-7(13)12(8(2)14)11(15)9-5-3-4-6-10(9)16-12/h3-6H,1-2H3.
What are the key properties of 2,2-diacetyl-1-benzothiophen-3-one?
2,2-diacetyl-1-benzothiophen-3-one has a molecular weight of 234.28 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diacetyl-1-benzothiophen-3-one is sourced from PubChem (CID 102166292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).