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

C15H11Cl3O2S — CID 23569106

IUPAC2,3,7-trichloro-8-ethoxy-4-methylphenoxathiine
SMILESCCOc1cc2c(cc1Cl)Oc1c(cc(Cl)c(Cl)c1C)S2
InChIInChI=1S/C15H11Cl3O2S/c1-3-19-10-6-12-11(4-8(10)16)20-15-7(2)14(18)9(17)5-13(15)21-12/h4-6H,3H2,1-2H3
InChIKeyUZCZNCKWVONOSJ-UHFFFAOYSA-N
MW361.68 g/mol
LogP6.61
Rot. Bonds2

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

2,3,7-trichloro-8-ethoxy-4-methylphenoxathiine (PubChem CID 23569106) has the molecular formula C15H11Cl3O2S and a molecular weight of 361.68 g/mol. Its IUPAC name is 2,3,7-trichloro-8-ethoxy-4-methylphenoxathiine.

Molecular Properties

Compound Name2,3,7-trichloro-8-ethoxy-4-methylphenoxathiine
PubChem CID23569106
Molecular FormulaC15H11Cl3O2S
Molecular Weight361.68 g/mol
Exact Mass359.95
IUPAC Name2,3,7-trichloro-8-ethoxy-4-methylphenoxathiine
SMILESCCOc1cc2c(cc1Cl)Oc1c(cc(Cl)c(Cl)c1C)S2
InChIInChI=1S/C15H11Cl3O2S/c1-3-19-10-6-12-11(4-8(10)16)20-15-7(2)14(18)9(17)5-13(15)21-12/h4-6H,3H2,1-2H3
InChIKeyUZCZNCKWVONOSJ-UHFFFAOYSA-N
XLogP6.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.68
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,7,8-Tetrachloro-4,6-dimethylphenoxathiine
CID 19906702
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-methoxy-4-methylphenoxathiine
CID 23569107
3,7,8-Trichloro-6-methylphenoxathiin-2-ol
CID 23569108
N-methyl-2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetamide
CID 23569110

Frequently Asked Questions

What is the IUPAC name of 2,3,7-trichloro-8-ethoxy-4-methylphenoxathiine?
The IUPAC name of 2,3,7-trichloro-8-ethoxy-4-methylphenoxathiine (CID 23569106) is 2,3,7-trichloro-8-ethoxy-4-methylphenoxathiine.
What is the SMILES notation for 2,3,7-trichloro-8-ethoxy-4-methylphenoxathiine?
The canonical SMILES for 2,3,7-trichloro-8-ethoxy-4-methylphenoxathiine is CCOc1cc2c(cc1Cl)Oc1c(cc(Cl)c(Cl)c1C)S2.
What is the InChIKey of 2,3,7-trichloro-8-ethoxy-4-methylphenoxathiine?
The InChIKey is UZCZNCKWVONOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3O2S/c1-3-19-10-6-12-11(4-8(10)16)20-15-7(2)14(18)9(17)5-13(15)21-12/h4-6H,3H2,1-2H3.
What are the key properties of 2,3,7-trichloro-8-ethoxy-4-methylphenoxathiine?
2,3,7-trichloro-8-ethoxy-4-methylphenoxathiine has a molecular weight of 361.68 g/mol, XLogP of 6.61, 2 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-ethoxy-4-methylphenoxathiine is sourced from PubChem (CID 23569106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).