5-iodo-1-benzothiophen-3-one

C8H5IOS — CID 119092437

IUPAC5-iodo-1-benzothiophen-3-one
SMILESO=C1CSc2ccc(I)cc21
InChIInChI=1S/C8H5IOS/c9-5-1-2-8-6(3-5)7(10)4-11-8/h1-3H,4H2
InChIKeyCTWKRWDTKKXLRA-UHFFFAOYSA-N
MW276.10 g/mol
LogP2.58
Rot. Bonds

About 5-iodo-1-benzothiophen-3-one

5-iodo-1-benzothiophen-3-one (PubChem CID 119092437) has the molecular formula C8H5IOS and a molecular weight of 276.10 g/mol. Its IUPAC name is 5-iodo-1-benzothiophen-3-one.

Molecular Properties

Compound Name5-iodo-1-benzothiophen-3-one
PubChem CID119092437
Molecular FormulaC8H5IOS
Molecular Weight276.10 g/mol
Exact Mass275.91
IUPAC Name5-iodo-1-benzothiophen-3-one
SMILESO=C1CSc2ccc(I)cc21
InChIInChI=1S/C8H5IOS/c9-5-1-2-8-6(3-5)7(10)4-11-8/h1-3H,4H2
InChIKeyCTWKRWDTKKXLRA-UHFFFAOYSA-N
XLogP2.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.10
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzothiophen-3-one
CID 10986413
6-iodo-4H-1,4-benzothiazin-3-one
CID 90281504
7-iodo-1H-isothiochromen-4-one
CID 59199322
6-iodo-2,3-dihydrochromen-4-one
CID 3580262
6-(dimethylamino)-1-benzothiophen-3-one
CID 59766160
7-iodo-4H-[1,4]thiazino[3,2-b]quinolin-3-one
CID 138712725
3-(hydroxymethylidene)-6-methylthiochromen-4-one
CID 70352626
9-ethyl-4b,8a-dihydrothieno[3,2-b]carbazol-1-one
CID 71026459
2-(2-amino-4-oxothiophen-3-yl)-6-iodo-3H-quinazolin-4-one
CID 137235374
5-iodo-1,3-benzoxathiole
CID 71041502
2-chloro-7-iodofluoren-9-one
CID 86047410
2,3-diamino-7-iodofluoren-9-one
CID 12018453

Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-benzothiophen-3-one?
The IUPAC name of 5-iodo-1-benzothiophen-3-one (CID 119092437) is 5-iodo-1-benzothiophen-3-one.
What is the SMILES notation for 5-iodo-1-benzothiophen-3-one?
The canonical SMILES for 5-iodo-1-benzothiophen-3-one is O=C1CSc2ccc(I)cc21.
What is the InChIKey of 5-iodo-1-benzothiophen-3-one?
The InChIKey is CTWKRWDTKKXLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5IOS/c9-5-1-2-8-6(3-5)7(10)4-11-8/h1-3H,4H2.
What are the key properties of 5-iodo-1-benzothiophen-3-one?
5-iodo-1-benzothiophen-3-one has a molecular weight of 276.10 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-benzothiophen-3-one is sourced from PubChem (CID 119092437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).