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

C11H12O4S — CID 117200244

IUPAC2-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde
SMILESCOc1cccc2c1C(CC=O)CS2(=O)=O
InChIInChI=1S/C11H12O4S/c1-15-9-3-2-4-10-11(9)8(5-6-12)7-16(10,13)14/h2-4,6,8H,5,7H2,1H3
InChIKeyCYBZVRZJRXIOEM-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.16
Rot. Bonds3

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

2-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde (PubChem CID 117200244) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is 2-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde
PubChem CID117200244
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name2-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde
SMILESCOc1cccc2c1C(CC=O)CS2(=O)=O
InChIInChI=1S/C11H12O4S/c1-15-9-3-2-4-10-11(9)8(5-6-12)7-16(10,13)14/h2-4,6,8H,5,7H2,1H3
InChIKeyCYBZVRZJRXIOEM-UHFFFAOYSA-N
XLogP1.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one
CID 117200245
O-[(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]hydroxylamine
CID 117200257
2-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol
CID 117200240
2-(7-methoxy-3-oxo-1,2-dihydroinden-2-yl)acetaldehyde
CID 10632007
1-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one
CID 117199722
4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide;hydrochloride
CID 70007764
1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde
CID 117199416
1,2-dimethoxybenzene;propanal
CID 174258099
2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol
CID 117199715
propanal;1,2,3-trimethoxybenzene
CID 174975216
7-methoxy-3-oxo-1,2-dihydroindene-2-carbaldehyde
CID 84618834
3-(benzenesulfonyl)-4-[(4-methylphenyl)methoxy]-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092149

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde?
The IUPAC name of 2-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde (CID 117200244) is 2-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde.
What is the SMILES notation for 2-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde?
The canonical SMILES for 2-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde is COc1cccc2c1C(CC=O)CS2(=O)=O.
What is the InChIKey of 2-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde?
The InChIKey is CYBZVRZJRXIOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-15-9-3-2-4-10-11(9)8(5-6-12)7-16(10,13)14/h2-4,6,8H,5,7H2,1H3.
What are the key properties of 2-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde?
2-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde has a molecular weight of 240.28 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde is sourced from PubChem (CID 117200244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).