4-bromo-7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine

C17H16BrClS — CID 70369583

IUPAC4-bromo-7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCC(C)C1c2cccc(Cl)c2CSc2c(Br)cccc21
InChIInChI=1S/C17H16BrClS/c1-10(2)16-11-5-4-8-15(19)13(11)9-20-17-12(16)6-3-7-14(17)18/h3-8,10,16H,9H2,1-2H3
InChIKeyCPXCZAUDGUAXBM-UHFFFAOYSA-N
MW367.74 g/mol
LogP6.50
Rot. Bonds1

About 4-bromo-7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine

4-bromo-7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine (PubChem CID 70369583) has the molecular formula C17H16BrClS and a molecular weight of 367.74 g/mol. Its IUPAC name is 4-bromo-7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine.

Molecular Properties

Compound Name4-bromo-7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
PubChem CID70369583
Molecular FormulaC17H16BrClS
Molecular Weight367.74 g/mol
Exact Mass365.98
IUPAC Name4-bromo-7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCC(C)C1c2cccc(Cl)c2CSc2c(Br)cccc21
InChIInChI=1S/C17H16BrClS/c1-10(2)16-11-5-4-8-15(19)13(11)9-20-17-12(16)6-3-7-14(17)18/h3-8,10,16H,9H2,1-2H3
InChIKeyCPXCZAUDGUAXBM-UHFFFAOYSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.74
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
The IUPAC name of 4-bromo-7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine (CID 70369583) is 4-bromo-7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine.
What is the SMILES notation for 4-bromo-7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
The canonical SMILES for 4-bromo-7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine is CC(C)C1c2cccc(Cl)c2CSc2c(Br)cccc21.
What is the InChIKey of 4-bromo-7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
The InChIKey is CPXCZAUDGUAXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClS/c1-10(2)16-11-5-4-8-15(19)13(11)9-20-17-12(16)6-3-7-14(17)18/h3-8,10,16H,9H2,1-2H3.
What are the key properties of 4-bromo-7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
4-bromo-7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine has a molecular weight of 367.74 g/mol, XLogP of 6.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine is sourced from PubChem (CID 70369583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).