3-(cyclopenten-1-ylmethoxy)-4,6-difluoro-7-iododibenzothiophene

C18H13F2IOS — CID 174243856

IUPAC3-(cyclopenten-1-ylmethoxy)-4,6-difluoro-7-iododibenzothiophene
SMILESFc1c(I)ccc2c1sc1c(F)c(OCC3=CCCC3)ccc12
InChIInChI=1S/C18H13F2IOS/c19-15-13(21)7-5-11-12-6-8-14(16(20)18(12)23-17(11)15)22-9-10-3-1-2-4-10/h3,5-8H,1-2,4,9H2
InChIKeyXIOACEALEBJXRB-UHFFFAOYSA-N
MW442.27 g/mol
LogP6.43
Rot. Bonds3

About 3-(cyclopenten-1-ylmethoxy)-4,6-difluoro-7-iododibenzothiophene

3-(cyclopenten-1-ylmethoxy)-4,6-difluoro-7-iododibenzothiophene (PubChem CID 174243856) has the molecular formula C18H13F2IOS and a molecular weight of 442.27 g/mol. Its IUPAC name is 3-(cyclopenten-1-ylmethoxy)-4,6-difluoro-7-iododibenzothiophene.

Molecular Properties

Compound Name3-(cyclopenten-1-ylmethoxy)-4,6-difluoro-7-iododibenzothiophene
PubChem CID174243856
Molecular FormulaC18H13F2IOS
Molecular Weight442.27 g/mol
Exact Mass441.97
IUPAC Name3-(cyclopenten-1-ylmethoxy)-4,6-difluoro-7-iododibenzothiophene
SMILESFc1c(I)ccc2c1sc1c(F)c(OCC3=CCCC3)ccc12
InChIInChI=1S/C18H13F2IOS/c19-15-13(21)7-5-11-12-6-8-14(16(20)18(12)23-17(11)15)22-9-10-3-1-2-4-10/h3,5-8H,1-2,4,9H2
InChIKeyXIOACEALEBJXRB-UHFFFAOYSA-N
XLogP6.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.27
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopenten-1-ylmethoxy)-4,6-difluoro-7-iododibenzothiophene?
The IUPAC name of 3-(cyclopenten-1-ylmethoxy)-4,6-difluoro-7-iododibenzothiophene (CID 174243856) is 3-(cyclopenten-1-ylmethoxy)-4,6-difluoro-7-iododibenzothiophene.
What is the SMILES notation for 3-(cyclopenten-1-ylmethoxy)-4,6-difluoro-7-iododibenzothiophene?
The canonical SMILES for 3-(cyclopenten-1-ylmethoxy)-4,6-difluoro-7-iododibenzothiophene is Fc1c(I)ccc2c1sc1c(F)c(OCC3=CCCC3)ccc12.
What is the InChIKey of 3-(cyclopenten-1-ylmethoxy)-4,6-difluoro-7-iododibenzothiophene?
The InChIKey is XIOACEALEBJXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2IOS/c19-15-13(21)7-5-11-12-6-8-14(16(20)18(12)23-17(11)15)22-9-10-3-1-2-4-10/h3,5-8H,1-2,4,9H2.
What are the key properties of 3-(cyclopenten-1-ylmethoxy)-4,6-difluoro-7-iododibenzothiophene?
3-(cyclopenten-1-ylmethoxy)-4,6-difluoro-7-iododibenzothiophene has a molecular weight of 442.27 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopenten-1-ylmethoxy)-4,6-difluoro-7-iododibenzothiophene is sourced from PubChem (CID 174243856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).