2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]acetaldehyde

C11H9F3O3S — CID 117201594

IUPAC2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]acetaldehyde
SMILESO=CCC1CS(=O)(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C11H9F3O3S/c12-11(13,14)8-1-2-10-9(5-8)7(3-4-15)6-18(10,16)17/h1-2,4-5,7H,3,6H2
InChIKeyMMNFIOJJGRKBCB-UHFFFAOYSA-N
MW278.25 g/mol
LogP2.17
Rot. Bonds2

About 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]acetaldehyde

2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]acetaldehyde (PubChem CID 117201594) has the molecular formula C11H9F3O3S and a molecular weight of 278.25 g/mol. Its IUPAC name is 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]acetaldehyde
PubChem CID117201594
Molecular FormulaC11H9F3O3S
Molecular Weight278.25 g/mol
Exact Mass278.02
IUPAC Name2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]acetaldehyde
SMILESO=CCC1CS(=O)(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C11H9F3O3S/c12-11(13,14)8-1-2-10-9(5-8)7(3-4-15)6-18(10,16)17/h1-2,4-5,7H,3,6H2
InChIKeyMMNFIOJJGRKBCB-UHFFFAOYSA-N
XLogP2.17
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]ethanamine
CID 117201606
2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine
CID 117201994
1-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 24747349
3-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-amine
CID 117201791
2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine
CID 117200585
1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine
CID 117200583
[4-(trifluoromethyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methanol
CID 105454115
2-[2,5-bis(trifluoromethyl)phenyl]acetaldehyde
CID 53403463
3-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine
CID 117200589
1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-2-methylpropan-2-ol
CID 117200579
methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 25011185
7-tert-butyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 43155239

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]acetaldehyde?
The IUPAC name of 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]acetaldehyde (CID 117201594) is 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]acetaldehyde.
What is the SMILES notation for 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]acetaldehyde?
The canonical SMILES for 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]acetaldehyde is O=CCC1CS(=O)(=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]acetaldehyde?
The InChIKey is MMNFIOJJGRKBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3S/c12-11(13,14)8-1-2-10-9(5-8)7(3-4-15)6-18(10,16)17/h1-2,4-5,7H,3,6H2.
What are the key properties of 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]acetaldehyde?
2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]acetaldehyde has a molecular weight of 278.25 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]acetaldehyde is sourced from PubChem (CID 117201594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).