7-bromo-1-chlorophenoxathiine

C12H6BrClOS — CID 154971762

IUPAC7-bromo-1-chlorophenoxathiine
SMILESClc1cccc2c1Sc1ccc(Br)cc1O2
InChIInChI=1S/C12H6BrClOS/c13-7-4-5-11-10(6-7)15-9-3-1-2-8(14)12(9)16-11/h1-6H
InChIKeyYZBUEHOUBALXTP-UHFFFAOYSA-N
MW313.60 g/mol
LogP5.36
Rot. Bonds

About 7-bromo-1-chlorophenoxathiine

7-bromo-1-chlorophenoxathiine (PubChem CID 154971762) has the molecular formula C12H6BrClOS and a molecular weight of 313.60 g/mol. Its IUPAC name is 7-bromo-1-chlorophenoxathiine.

Molecular Properties

Compound Name7-bromo-1-chlorophenoxathiine
PubChem CID154971762
Molecular FormulaC12H6BrClOS
Molecular Weight313.60 g/mol
Exact Mass311.90
IUPAC Name7-bromo-1-chlorophenoxathiine
SMILESClc1cccc2c1Sc1ccc(Br)cc1O2
InChIInChI=1S/C12H6BrClOS/c13-7-4-5-11-10(6-7)15-9-3-1-2-8(14)12(9)16-11/h1-6H
InChIKeyYZBUEHOUBALXTP-UHFFFAOYSA-N
XLogP5.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.60
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-chlorophenoxathiine?
The IUPAC name of 7-bromo-1-chlorophenoxathiine (CID 154971762) is 7-bromo-1-chlorophenoxathiine.
What is the SMILES notation for 7-bromo-1-chlorophenoxathiine?
The canonical SMILES for 7-bromo-1-chlorophenoxathiine is Clc1cccc2c1Sc1ccc(Br)cc1O2.
What is the InChIKey of 7-bromo-1-chlorophenoxathiine?
The InChIKey is YZBUEHOUBALXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClOS/c13-7-4-5-11-10(6-7)15-9-3-1-2-8(14)12(9)16-11/h1-6H.
What are the key properties of 7-bromo-1-chlorophenoxathiine?
7-bromo-1-chlorophenoxathiine has a molecular weight of 313.60 g/mol, XLogP of 5.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-chlorophenoxathiine is sourced from PubChem (CID 154971762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).