2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-ol

C14H11BrOS — CID 10063792

IUPAC2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-ol
SMILESOC1c2ccccc2CSc2ccc(Br)cc21
InChIInChI=1S/C14H11BrOS/c15-10-5-6-13-12(7-10)14(16)11-4-2-1-3-9(11)8-17-13/h1-7,14,16H,8H2
InChIKeyXVMFFXVKTTYDSY-UHFFFAOYSA-N
MW307.21 g/mol
LogP4.14
Rot. Bonds

About 2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-ol

2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-ol (PubChem CID 10063792) has the molecular formula C14H11BrOS and a molecular weight of 307.21 g/mol. Its IUPAC name is 2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-ol.

Molecular Properties

Compound Name2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-ol
PubChem CID10063792
Molecular FormulaC14H11BrOS
Molecular Weight307.21 g/mol
Exact Mass305.97
IUPAC Name2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-ol
SMILESOC1c2ccccc2CSc2ccc(Br)cc21
InChIInChI=1S/C14H11BrOS/c15-10-5-6-13-12(7-10)14(16)11-4-2-1-3-9(11)8-17-13/h1-7,14,16H,8H2
InChIKeyXVMFFXVKTTYDSY-UHFFFAOYSA-N
XLogP4.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-ol?
The IUPAC name of 2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-ol (CID 10063792) is 2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-ol.
What is the SMILES notation for 2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-ol?
The canonical SMILES for 2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-ol is OC1c2ccccc2CSc2ccc(Br)cc21.
What is the InChIKey of 2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-ol?
The InChIKey is XVMFFXVKTTYDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrOS/c15-10-5-6-13-12(7-10)14(16)11-4-2-1-3-9(11)8-17-13/h1-7,14,16H,8H2.
What are the key properties of 2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-ol?
2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-ol has a molecular weight of 307.21 g/mol, XLogP of 4.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-ol is sourced from PubChem (CID 10063792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).