4-bromo-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol

C14H9BrF2OS — CID 162383665

IUPAC4-bromo-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol
SMILESOC1c2ccc(F)c(F)c2CSc2c(Br)cccc21
InChIInChI=1S/C14H9BrF2OS/c15-10-3-1-2-8-13(18)7-4-5-11(16)12(17)9(7)6-19-14(8)10/h1-5,13,18H,6H2
InChIKeyXOIMNUASXWGWEC-UHFFFAOYSA-N
MW343.19 g/mol
LogP4.41
Rot. Bonds

About 4-bromo-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol

4-bromo-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol (PubChem CID 162383665) has the molecular formula C14H9BrF2OS and a molecular weight of 343.19 g/mol. Its IUPAC name is 4-bromo-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol.

Molecular Properties

Compound Name4-bromo-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol
PubChem CID162383665
Molecular FormulaC14H9BrF2OS
Molecular Weight343.19 g/mol
Exact Mass341.95
IUPAC Name4-bromo-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol
SMILESOC1c2ccc(F)c(F)c2CSc2c(Br)cccc21
InChIInChI=1S/C14H9BrF2OS/c15-10-3-1-2-8-13(18)7-4-5-11(16)12(17)9(7)6-19-14(8)10/h1-5,13,18H,6H2
InChIKeyXOIMNUASXWGWEC-UHFFFAOYSA-N
XLogP4.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol?
The IUPAC name of 4-bromo-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol (CID 162383665) is 4-bromo-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol.
What is the SMILES notation for 4-bromo-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol?
The canonical SMILES for 4-bromo-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol is OC1c2ccc(F)c(F)c2CSc2c(Br)cccc21.
What is the InChIKey of 4-bromo-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol?
The InChIKey is XOIMNUASXWGWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2OS/c15-10-3-1-2-8-13(18)7-4-5-11(16)12(17)9(7)6-19-14(8)10/h1-5,13,18H,6H2.
What are the key properties of 4-bromo-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol?
4-bromo-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol has a molecular weight of 343.19 g/mol, XLogP of 4.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol is sourced from PubChem (CID 162383665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).