4-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine

C15H12BrClS — CID 70820406

IUPAC4-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCC1c2ccc(Cl)cc2CSc2c(Br)cccc21
InChIInChI=1S/C15H12BrClS/c1-9-12-6-5-11(17)7-10(12)8-18-15-13(9)3-2-4-14(15)16/h2-7,9H,8H2,1H3
InChIKeyMKXPQGSNDBENFU-UHFFFAOYSA-N
MW339.69 g/mol
LogP5.86
Rot. Bonds

About 4-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine

4-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine (PubChem CID 70820406) has the molecular formula C15H12BrClS and a molecular weight of 339.69 g/mol. Its IUPAC name is 4-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine.

Molecular Properties

Compound Name4-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine
PubChem CID70820406
Molecular FormulaC15H12BrClS
Molecular Weight339.69 g/mol
Exact Mass337.95
IUPAC Name4-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCC1c2ccc(Cl)cc2CSc2c(Br)cccc21
InChIInChI=1S/C15H12BrClS/c1-9-12-6-5-11(17)7-10(12)8-18-15-13(9)3-2-4-14(15)16/h2-7,9H,8H2,1H3
InChIKeyMKXPQGSNDBENFU-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.69
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine?
The IUPAC name of 4-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine (CID 70820406) is 4-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine.
What is the SMILES notation for 4-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine?
The canonical SMILES for 4-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine is CC1c2ccc(Cl)cc2CSc2c(Br)cccc21.
What is the InChIKey of 4-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine?
The InChIKey is MKXPQGSNDBENFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClS/c1-9-12-6-5-11(17)7-10(12)8-18-15-13(9)3-2-4-14(15)16/h2-7,9H,8H2,1H3.
What are the key properties of 4-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine?
4-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine has a molecular weight of 339.69 g/mol, XLogP of 5.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine is sourced from PubChem (CID 70820406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).