3,7,8-trichloro-6-methylphenoxathiin-2-ol

C13H7Cl3O2S — CID 23569108

IUPAC3,7,8-trichloro-6-methylphenoxathiin-2-ol
SMILESCc1c(Cl)c(Cl)cc2c1Oc1cc(Cl)c(O)cc1S2
InChIInChI=1S/C13H7Cl3O2S/c1-5-12(16)7(15)3-11-13(5)18-9-2-6(14)8(17)4-10(9)19-11/h2-4,17H,1H3
InChIKeyPVTNYFZFZHOMRO-UHFFFAOYSA-N
MW333.62 g/mol
LogP5.92
Rot. Bonds

About 3,7,8-trichloro-6-methylphenoxathiin-2-ol

3,7,8-trichloro-6-methylphenoxathiin-2-ol (PubChem CID 23569108) has the molecular formula C13H7Cl3O2S and a molecular weight of 333.62 g/mol. Its IUPAC name is 3,7,8-trichloro-6-methylphenoxathiin-2-ol.

Molecular Properties

Compound Name3,7,8-trichloro-6-methylphenoxathiin-2-ol
PubChem CID23569108
Molecular FormulaC13H7Cl3O2S
Molecular Weight333.62 g/mol
Exact Mass331.92
IUPAC Name3,7,8-trichloro-6-methylphenoxathiin-2-ol
SMILESCc1c(Cl)c(Cl)cc2c1Oc1cc(Cl)c(O)cc1S2
InChIInChI=1S/C13H7Cl3O2S/c1-5-12(16)7(15)3-11-13(5)18-9-2-6(14)8(17)4-10(9)19-11/h2-4,17H,1H3
InChIKeyPVTNYFZFZHOMRO-UHFFFAOYSA-N
XLogP5.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.62
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,7,8-Tetrachloro-4,6-dimethylphenoxathiine
CID 19906702
3,7,8-Trichlorophenoxathiin-2-ol
CID 22172453
2-(3,7,8-Trichloro-6-methylphenoxathiin-2-yl)oxyacetic acid
CID 23569105
2,3,7-Trichloro-8-ethoxy-4-methylphenoxathiine
CID 23569106
2,3,7-Trichloro-8-methoxy-4-methylphenoxathiine
CID 23569107

Frequently Asked Questions

What is the IUPAC name of 3,7,8-trichloro-6-methylphenoxathiin-2-ol?
The IUPAC name of 3,7,8-trichloro-6-methylphenoxathiin-2-ol (CID 23569108) is 3,7,8-trichloro-6-methylphenoxathiin-2-ol.
What is the SMILES notation for 3,7,8-trichloro-6-methylphenoxathiin-2-ol?
The canonical SMILES for 3,7,8-trichloro-6-methylphenoxathiin-2-ol is Cc1c(Cl)c(Cl)cc2c1Oc1cc(Cl)c(O)cc1S2.
What is the InChIKey of 3,7,8-trichloro-6-methylphenoxathiin-2-ol?
The InChIKey is PVTNYFZFZHOMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3O2S/c1-5-12(16)7(15)3-11-13(5)18-9-2-6(14)8(17)4-10(9)19-11/h2-4,17H,1H3.
What are the key properties of 3,7,8-trichloro-6-methylphenoxathiin-2-ol?
3,7,8-trichloro-6-methylphenoxathiin-2-ol has a molecular weight of 333.62 g/mol, XLogP of 5.92, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,8-trichloro-6-methylphenoxathiin-2-ol is sourced from PubChem (CID 23569108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).