1,2-dichlorophenoxathiine

C12H6Cl2OS — CID 70577430

IUPAC1,2-dichlorophenoxathiine
SMILESClc1ccc2c(c1Cl)Sc1ccccc1O2
InChIInChI=1S/C12H6Cl2OS/c13-7-5-6-9-12(11(7)14)16-10-4-2-1-3-8(10)15-9/h1-6H
InChIKeyKUGKZDOOFGSRSV-UHFFFAOYSA-N
MW269.15 g/mol
LogP5.25
Rot. Bonds

About 1,2-dichlorophenoxathiine

1,2-dichlorophenoxathiine (PubChem CID 70577430) has the molecular formula C12H6Cl2OS and a molecular weight of 269.15 g/mol. Its IUPAC name is 1,2-dichlorophenoxathiine.

Molecular Properties

Compound Name1,2-dichlorophenoxathiine
PubChem CID70577430
Molecular FormulaC12H6Cl2OS
Molecular Weight269.15 g/mol
Exact Mass267.95
IUPAC Name1,2-dichlorophenoxathiine
SMILESClc1ccc2c(c1Cl)Sc1ccccc1O2
InChIInChI=1S/C12H6Cl2OS/c13-7-5-6-9-12(11(7)14)16-10-4-2-1-3-8(10)15-9/h1-6H
InChIKeyKUGKZDOOFGSRSV-UHFFFAOYSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.15
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-dichlorophenoxathiine?
The IUPAC name of 1,2-dichlorophenoxathiine (CID 70577430) is 1,2-dichlorophenoxathiine.
What is the SMILES notation for 1,2-dichlorophenoxathiine?
The canonical SMILES for 1,2-dichlorophenoxathiine is Clc1ccc2c(c1Cl)Sc1ccccc1O2.
What is the InChIKey of 1,2-dichlorophenoxathiine?
The InChIKey is KUGKZDOOFGSRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2OS/c13-7-5-6-9-12(11(7)14)16-10-4-2-1-3-8(10)15-9/h1-6H.
What are the key properties of 1,2-dichlorophenoxathiine?
1,2-dichlorophenoxathiine has a molecular weight of 269.15 g/mol, XLogP of 5.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichlorophenoxathiine is sourced from PubChem (CID 70577430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).