2,3,7-trichloro-8-methoxy-4-methylphenoxathiine

C14H9Cl3O2S — CID 23569107

IUPAC2,3,7-trichloro-8-methoxy-4-methylphenoxathiine
SMILESCOc1cc2c(cc1Cl)Oc1c(cc(Cl)c(Cl)c1C)S2
InChIInChI=1S/C14H9Cl3O2S/c1-6-13(17)8(16)4-12-14(6)19-10-3-7(15)9(18-2)5-11(10)20-12/h3-5H,1-2H3
InChIKeyHOXBXERDWDTAQF-UHFFFAOYSA-N
MW347.65 g/mol
LogP6.22
Rot. Bonds1

About 2,3,7-trichloro-8-methoxy-4-methylphenoxathiine

2,3,7-trichloro-8-methoxy-4-methylphenoxathiine (PubChem CID 23569107) has the molecular formula C14H9Cl3O2S and a molecular weight of 347.65 g/mol. Its IUPAC name is 2,3,7-trichloro-8-methoxy-4-methylphenoxathiine.

Molecular Properties

Compound Name2,3,7-trichloro-8-methoxy-4-methylphenoxathiine
PubChem CID23569107
Molecular FormulaC14H9Cl3O2S
Molecular Weight347.65 g/mol
Exact Mass345.94
IUPAC Name2,3,7-trichloro-8-methoxy-4-methylphenoxathiine
SMILESCOc1cc2c(cc1Cl)Oc1c(cc(Cl)c(Cl)c1C)S2
InChIInChI=1S/C14H9Cl3O2S/c1-6-13(17)8(16)4-12-14(6)19-10-3-7(15)9(18-2)5-11(10)20-12/h3-5H,1-2H3
InChIKeyHOXBXERDWDTAQF-UHFFFAOYSA-N
XLogP6.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.65
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,7,8-Tetrachloro-4,6-dimethylphenoxathiine
CID 19906702
1,3,7,8-Tetrachloro-2-methoxyphenoxathiine
CID 19906743
2,3,7-Trichloro-8-methoxyphenoxathiine
CID 22172448
2-(3,7,8-Trichloro-6-methylphenoxathiin-2-yl)oxyacetic acid
CID 23569105
2,3,7-Trichloro-8-ethoxy-4-methylphenoxathiine
CID 23569106
3,7,8-Trichloro-6-methylphenoxathiin-2-ol
CID 23569108
N-methyl-2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetamide
CID 23569110
1,3,4,6-Tetrachloro-2,8-dimethylphenoxathiine
CID 141118971

Frequently Asked Questions

What is the IUPAC name of 2,3,7-trichloro-8-methoxy-4-methylphenoxathiine?
The IUPAC name of 2,3,7-trichloro-8-methoxy-4-methylphenoxathiine (CID 23569107) is 2,3,7-trichloro-8-methoxy-4-methylphenoxathiine.
What is the SMILES notation for 2,3,7-trichloro-8-methoxy-4-methylphenoxathiine?
The canonical SMILES for 2,3,7-trichloro-8-methoxy-4-methylphenoxathiine is COc1cc2c(cc1Cl)Oc1c(cc(Cl)c(Cl)c1C)S2.
What is the InChIKey of 2,3,7-trichloro-8-methoxy-4-methylphenoxathiine?
The InChIKey is HOXBXERDWDTAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3O2S/c1-6-13(17)8(16)4-12-14(6)19-10-3-7(15)9(18-2)5-11(10)20-12/h3-5H,1-2H3.
What are the key properties of 2,3,7-trichloro-8-methoxy-4-methylphenoxathiine?
2,3,7-trichloro-8-methoxy-4-methylphenoxathiine has a molecular weight of 347.65 g/mol, XLogP of 6.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7-trichloro-8-methoxy-4-methylphenoxathiine is sourced from PubChem (CID 23569107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).