11-iodo-11H-benzo[c][1]benzothiepin-6-one

C14H9IOS — CID 155473287

IUPAC11-iodo-11H-benzo[c][1]benzothiepin-6-one
SMILESO=C1Sc2ccccc2C(I)c2ccccc21
InChIInChI=1S/C14H9IOS/c15-13-9-5-1-2-6-10(9)14(16)17-12-8-4-3-7-11(12)13/h1-8,13H
InChIKeyNQGSRTYVNTUPNZ-UHFFFAOYSA-N
MW352.20 g/mol
LogP4.46
Rot. Bonds

About 11-iodo-11H-benzo[c][1]benzothiepin-6-one

11-iodo-11H-benzo[c][1]benzothiepin-6-one (PubChem CID 155473287) has the molecular formula C14H9IOS and a molecular weight of 352.20 g/mol. Its IUPAC name is 11-iodo-11H-benzo[c][1]benzothiepin-6-one.

Molecular Properties

Compound Name11-iodo-11H-benzo[c][1]benzothiepin-6-one
PubChem CID155473287
Molecular FormulaC14H9IOS
Molecular Weight352.20 g/mol
Exact Mass351.94
IUPAC Name11-iodo-11H-benzo[c][1]benzothiepin-6-one
SMILESO=C1Sc2ccccc2C(I)c2ccccc21
InChIInChI=1S/C14H9IOS/c15-13-9-5-1-2-6-10(9)14(16)17-12-8-4-3-7-11(12)13/h1-8,13H
InChIKeyNQGSRTYVNTUPNZ-UHFFFAOYSA-N
XLogP4.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-iodo-11H-benzo[c][1]benzothiepin-6-one?
The IUPAC name of 11-iodo-11H-benzo[c][1]benzothiepin-6-one (CID 155473287) is 11-iodo-11H-benzo[c][1]benzothiepin-6-one.
What is the SMILES notation for 11-iodo-11H-benzo[c][1]benzothiepin-6-one?
The canonical SMILES for 11-iodo-11H-benzo[c][1]benzothiepin-6-one is O=C1Sc2ccccc2C(I)c2ccccc21.
What is the InChIKey of 11-iodo-11H-benzo[c][1]benzothiepin-6-one?
The InChIKey is NQGSRTYVNTUPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9IOS/c15-13-9-5-1-2-6-10(9)14(16)17-12-8-4-3-7-11(12)13/h1-8,13H.
What are the key properties of 11-iodo-11H-benzo[c][1]benzothiepin-6-one?
11-iodo-11H-benzo[c][1]benzothiepin-6-one has a molecular weight of 352.20 g/mol, XLogP of 4.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-iodo-11H-benzo[c][1]benzothiepin-6-one is sourced from PubChem (CID 155473287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).