3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-iodo-2-methyl-1-benzothiophene

C14H6F7IS — CID 139643265

IUPAC3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-iodo-2-methyl-1-benzothiophene
SMILESCc1sc2cc(I)ccc2c1C1=C(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C14H6F7IS/c1-5-9(7-3-2-6(22)4-8(7)23-5)10-11(15)13(18,19)14(20,21)12(10,16)17/h2-4H,1H3
InChIKeyHKFLRDUCBWUCRI-UHFFFAOYSA-N
MW466.16 g/mol
LogP6.41
Rot. Bonds1

About 3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-iodo-2-methyl-1-benzothiophene

3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-iodo-2-methyl-1-benzothiophene (PubChem CID 139643265) has the molecular formula C14H6F7IS and a molecular weight of 466.16 g/mol. Its IUPAC name is 3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-iodo-2-methyl-1-benzothiophene.

Molecular Properties

Compound Name3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-iodo-2-methyl-1-benzothiophene
PubChem CID139643265
Molecular FormulaC14H6F7IS
Molecular Weight466.16 g/mol
Exact Mass465.91
IUPAC Name3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-iodo-2-methyl-1-benzothiophene
SMILESCc1sc2cc(I)ccc2c1C1=C(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C14H6F7IS/c1-5-9(7-3-2-6(22)4-8(7)23-5)10-11(15)13(18,19)14(20,21)12(10,16)17/h2-4H,1H3
InChIKeyHKFLRDUCBWUCRI-UHFFFAOYSA-N
XLogP6.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.16
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-6-iodo-2-methyl-1-benzothiophene
CID 71652754
3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene
CID 102469030
3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene
CID 139654327
3-[3,3,4,4,5,5-hexafluoro-2-(6-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde
CID 101211724
3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-6-nitro-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene;propan-2-one
CID 139120550
5-[5-[3-[3,3,4,4,5,5-hexafluoro-2-[6-[5-(5-formylthiophen-2-yl)thiophen-2-yl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 11029256
4-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenyl-1,3-thiazol-4-yl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenyl-1,3-thiazole
CID 102342594
3-fluoro-6-iodo-1-benzothiophen-2-ol
CID 131000547
3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-3H-inden-1-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene
CID 101389196
2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine
CID 102221499
2-fluoro-6-iodo-4-methyl-1-benzothiophene
CID 130884856
6-iodo-3-methylsulfanyl-1-benzothiophen-2-amine
CID 130988040

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-iodo-2-methyl-1-benzothiophene?
The IUPAC name of 3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-iodo-2-methyl-1-benzothiophene (CID 139643265) is 3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-iodo-2-methyl-1-benzothiophene.
What is the SMILES notation for 3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-iodo-2-methyl-1-benzothiophene?
The canonical SMILES for 3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-iodo-2-methyl-1-benzothiophene is Cc1sc2cc(I)ccc2c1C1=C(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-iodo-2-methyl-1-benzothiophene?
The InChIKey is HKFLRDUCBWUCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F7IS/c1-5-9(7-3-2-6(22)4-8(7)23-5)10-11(15)13(18,19)14(20,21)12(10,16)17/h2-4H,1H3.
What are the key properties of 3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-iodo-2-methyl-1-benzothiophene?
3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-iodo-2-methyl-1-benzothiophene has a molecular weight of 466.16 g/mol, XLogP of 6.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-iodo-2-methyl-1-benzothiophene is sourced from PubChem (CID 139643265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).