1,3,9-trichloro-2,7,8-trimethylphenoxathiine

C15H11Cl3OS — CID 20823452

IUPAC1,3,9-trichloro-2,7,8-trimethylphenoxathiine
SMILESCc1cc2c(c(Cl)c1C)Sc1c(cc(Cl)c(C)c1Cl)O2
InChIInChI=1S/C15H11Cl3OS/c1-6-4-10-14(12(17)7(6)2)20-15-11(19-10)5-9(16)8(3)13(15)18/h4-5H,1-3H3
InChIKeyLGFJJPQKUXNTHM-UHFFFAOYSA-N
MW345.68 g/mol
LogP6.83
Rot. Bonds

About 1,3,9-trichloro-2,7,8-trimethylphenoxathiine

1,3,9-trichloro-2,7,8-trimethylphenoxathiine (PubChem CID 20823452) has the molecular formula C15H11Cl3OS and a molecular weight of 345.68 g/mol. Its IUPAC name is 1,3,9-trichloro-2,7,8-trimethylphenoxathiine.

Molecular Properties

Compound Name1,3,9-trichloro-2,7,8-trimethylphenoxathiine
PubChem CID20823452
Molecular FormulaC15H11Cl3OS
Molecular Weight345.68 g/mol
Exact Mass343.96
IUPAC Name1,3,9-trichloro-2,7,8-trimethylphenoxathiine
SMILESCc1cc2c(c(Cl)c1C)Sc1c(cc(Cl)c(C)c1Cl)O2
InChIInChI=1S/C15H11Cl3OS/c1-6-4-10-14(12(17)7(6)2)20-15-11(19-10)5-9(16)8(3)13(15)18/h4-5H,1-3H3
InChIKeyLGFJJPQKUXNTHM-UHFFFAOYSA-N
XLogP6.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.68
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,9-trichloro-2,7,8-trimethylphenoxathiine?
The IUPAC name of 1,3,9-trichloro-2,7,8-trimethylphenoxathiine (CID 20823452) is 1,3,9-trichloro-2,7,8-trimethylphenoxathiine.
What is the SMILES notation for 1,3,9-trichloro-2,7,8-trimethylphenoxathiine?
The canonical SMILES for 1,3,9-trichloro-2,7,8-trimethylphenoxathiine is Cc1cc2c(c(Cl)c1C)Sc1c(cc(Cl)c(C)c1Cl)O2.
What is the InChIKey of 1,3,9-trichloro-2,7,8-trimethylphenoxathiine?
The InChIKey is LGFJJPQKUXNTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3OS/c1-6-4-10-14(12(17)7(6)2)20-15-11(19-10)5-9(16)8(3)13(15)18/h4-5H,1-3H3.
What are the key properties of 1,3,9-trichloro-2,7,8-trimethylphenoxathiine?
1,3,9-trichloro-2,7,8-trimethylphenoxathiine has a molecular weight of 345.68 g/mol, XLogP of 6.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,9-trichloro-2,7,8-trimethylphenoxathiine is sourced from PubChem (CID 20823452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).