11-bromo-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide

C14H11BrO2S — CID 11834889

IUPAC11-bromo-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide
SMILESO=S1(=O)Cc2ccccc2C(Br)c2ccccc21
InChIInChI=1S/C14H11BrO2S/c15-14-11-6-2-1-5-10(11)9-18(16,17)13-8-4-3-7-12(13)14/h1-8,14H,9H2
InChIKeyUWVLVNIKYVEABC-UHFFFAOYSA-N
MW323.21 g/mol
LogP3.46
Rot. Bonds

About 11-bromo-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide

11-bromo-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide (PubChem CID 11834889) has the molecular formula C14H11BrO2S and a molecular weight of 323.21 g/mol. Its IUPAC name is 11-bromo-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide.

Molecular Properties

Compound Name11-bromo-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide
PubChem CID11834889
Molecular FormulaC14H11BrO2S
Molecular Weight323.21 g/mol
Exact Mass321.97
IUPAC Name11-bromo-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide
SMILESO=S1(=O)Cc2ccccc2C(Br)c2ccccc21
InChIInChI=1S/C14H11BrO2S/c15-14-11-6-2-1-5-10(11)9-18(16,17)13-8-4-3-7-12(13)14/h1-8,14H,9H2
InChIKeyUWVLVNIKYVEABC-UHFFFAOYSA-N
XLogP3.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-bromo-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide?
The IUPAC name of 11-bromo-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide (CID 11834889) is 11-bromo-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide.
What is the SMILES notation for 11-bromo-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide?
The canonical SMILES for 11-bromo-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide is O=S1(=O)Cc2ccccc2C(Br)c2ccccc21.
What is the InChIKey of 11-bromo-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide?
The InChIKey is UWVLVNIKYVEABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO2S/c15-14-11-6-2-1-5-10(11)9-18(16,17)13-8-4-3-7-12(13)14/h1-8,14H,9H2.
What are the key properties of 11-bromo-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide?
11-bromo-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide has a molecular weight of 323.21 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide is sourced from PubChem (CID 11834889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).