1,2,6,8-tetrachloro-3,9-dimethylphenoxathiine

C14H8Cl4OS — CID 19906780

IUPAC1,2,6,8-tetrachloro-3,9-dimethylphenoxathiine
SMILESCc1cc2c(c(Cl)c1Cl)Sc1c(C)c(Cl)cc(Cl)c1O2
InChIInChI=1S/C14H8Cl4OS/c1-5-3-9-14(11(18)10(5)17)20-13-6(2)7(15)4-8(16)12(13)19-9/h3-4H,1-2H3
InChIKeyBACGPYLJNRBFSI-UHFFFAOYSA-N
MW366.10 g/mol
LogP7.17
Rot. Bonds

About 1,2,6,8-tetrachloro-3,9-dimethylphenoxathiine

1,2,6,8-tetrachloro-3,9-dimethylphenoxathiine (PubChem CID 19906780) has the molecular formula C14H8Cl4OS and a molecular weight of 366.10 g/mol. Its IUPAC name is 1,2,6,8-tetrachloro-3,9-dimethylphenoxathiine.

Molecular Properties

Compound Name1,2,6,8-tetrachloro-3,9-dimethylphenoxathiine
PubChem CID19906780
Molecular FormulaC14H8Cl4OS
Molecular Weight366.10 g/mol
Exact Mass363.90
IUPAC Name1,2,6,8-tetrachloro-3,9-dimethylphenoxathiine
SMILESCc1cc2c(c(Cl)c1Cl)Sc1c(C)c(Cl)cc(Cl)c1O2
InChIInChI=1S/C14H8Cl4OS/c1-5-3-9-14(11(18)10(5)17)20-13-6(2)7(15)4-8(16)12(13)19-9/h3-4H,1-2H3
InChIKeyBACGPYLJNRBFSI-UHFFFAOYSA-N
XLogP7.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.10
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,2,6,8-tetrachloro-3,9-dimethylphenoxathiine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,6,8-tetrachloro-3,9-dimethylphenoxathiine?
The IUPAC name of 1,2,6,8-tetrachloro-3,9-dimethylphenoxathiine (CID 19906780) is 1,2,6,8-tetrachloro-3,9-dimethylphenoxathiine.
What is the SMILES notation for 1,2,6,8-tetrachloro-3,9-dimethylphenoxathiine?
The canonical SMILES for 1,2,6,8-tetrachloro-3,9-dimethylphenoxathiine is Cc1cc2c(c(Cl)c1Cl)Sc1c(C)c(Cl)cc(Cl)c1O2.
What is the InChIKey of 1,2,6,8-tetrachloro-3,9-dimethylphenoxathiine?
The InChIKey is BACGPYLJNRBFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl4OS/c1-5-3-9-14(11(18)10(5)17)20-13-6(2)7(15)4-8(16)12(13)19-9/h3-4H,1-2H3.
What are the key properties of 1,2,6,8-tetrachloro-3,9-dimethylphenoxathiine?
1,2,6,8-tetrachloro-3,9-dimethylphenoxathiine has a molecular weight of 366.10 g/mol, XLogP of 7.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6,8-tetrachloro-3,9-dimethylphenoxathiine is sourced from PubChem (CID 19906780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).