1-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one

C12H14O4S — CID 117200245

IUPAC1-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one
SMILESCOc1cccc2c1C(CC(C)=O)CS2(=O)=O
InChIInChI=1S/C12H14O4S/c1-8(13)6-9-7-17(14,15)11-5-3-4-10(16-2)12(9)11/h3-5,9H,6-7H2,1-2H3
InChIKeyOSTUMGLQDRLLFA-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.55
Rot. Bonds3

About 1-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one

1-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one (PubChem CID 117200245) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one
PubChem CID117200245
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name1-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one
SMILESCOc1cccc2c1C(CC(C)=O)CS2(=O)=O
InChIInChI=1S/C12H14O4S/c1-8(13)6-9-7-17(14,15)11-5-3-4-10(16-2)12(9)11/h3-5,9H,6-7H2,1-2H3
InChIKeyOSTUMGLQDRLLFA-UHFFFAOYSA-N
XLogP1.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one with MolForge

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Related Compounds

2-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde
CID 117200244
2-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol
CID 117200240
O-[(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]hydroxylamine
CID 117200257
2-(1-ethyl-4-methoxy-2,3-dihydroindol-3-yl)acetic acid
CID 117200532
2-[(3R)-4-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 129462509
2-(4-methoxy-2,3-dihydro-1H-indol-3-yl)acetic acid
CID 82276657
2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetic acid
CID 22091965
bis(2,6-dimethoxyphenyl)-(2-oxopropyl)tellanium
CID 101180389
2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol
CID 117199715
N-[(2R,6S)-2,6-bis(2,6-dimethoxyphenyl)oxan-4-yl]acetamide
CID 102475457
2-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid
CID 117203139
2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
CID 117199780

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one?
The IUPAC name of 1-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one (CID 117200245) is 1-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one.
What is the SMILES notation for 1-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one?
The canonical SMILES for 1-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one is COc1cccc2c1C(CC(C)=O)CS2(=O)=O.
What is the InChIKey of 1-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one?
The InChIKey is OSTUMGLQDRLLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-8(13)6-9-7-17(14,15)11-5-3-4-10(16-2)12(9)11/h3-5,9H,6-7H2,1-2H3.
What are the key properties of 1-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one?
1-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one has a molecular weight of 254.31 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one is sourced from PubChem (CID 117200245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).