8-fluoro-7-iodo-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C9H7FINOS — CID 114827337

IUPAC8-fluoro-7-iodo-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2cc(F)c(I)cc2N1
InChIInChI=1S/C9H7FINOS/c10-5-3-8-7(4-6(5)11)12-9(13)1-2-14-8/h3-4H,1-2H2,(H,12,13)
InChIKeyHOCCHIKYXDXNKF-UHFFFAOYSA-N
MW323.13 g/mol
LogP2.86
Rot. Bonds

About 8-fluoro-7-iodo-3,5-dihydro-2H-1,5-benzothiazepin-4-one

8-fluoro-7-iodo-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 114827337) has the molecular formula C9H7FINOS and a molecular weight of 323.13 g/mol. Its IUPAC name is 8-fluoro-7-iodo-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name8-fluoro-7-iodo-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID114827337
Molecular FormulaC9H7FINOS
Molecular Weight323.13 g/mol
Exact Mass322.93
IUPAC Name8-fluoro-7-iodo-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2cc(F)c(I)cc2N1
InChIInChI=1S/C9H7FINOS/c10-5-3-8-7(4-6(5)11)12-9(13)1-2-14-8/h3-4H,1-2H2,(H,12,13)
InChIKeyHOCCHIKYXDXNKF-UHFFFAOYSA-N
XLogP2.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-iodo-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 8-fluoro-7-iodo-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 114827337) is 8-fluoro-7-iodo-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 8-fluoro-7-iodo-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 8-fluoro-7-iodo-3,5-dihydro-2H-1,5-benzothiazepin-4-one is O=C1CCSc2cc(F)c(I)cc2N1.
What is the InChIKey of 8-fluoro-7-iodo-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is HOCCHIKYXDXNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FINOS/c10-5-3-8-7(4-6(5)11)12-9(13)1-2-14-8/h3-4H,1-2H2,(H,12,13).
What are the key properties of 8-fluoro-7-iodo-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
8-fluoro-7-iodo-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 323.13 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-7-iodo-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 114827337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).