1,2,4,7,8-pentachloro-3,6,9-trimethylphenoxathiine

C15H9Cl5OS — CID 19906701

IUPAC1,2,4,7,8-pentachloro-3,6,9-trimethylphenoxathiine
SMILESCc1c(Cl)c(Cl)c2c(c1Cl)Oc1c(C)c(Cl)c(Cl)c(C)c1S2
InChIInChI=1S/C15H9Cl5OS/c1-4-7(16)11(20)15-13(10(4)19)21-12-5(2)8(17)9(18)6(3)14(12)22-15/h1-3H3
InChIKeyJNPKKLQGCOBCTM-UHFFFAOYSA-N
MW414.57 g/mol
LogP8.14
Rot. Bonds

About 1,2,4,7,8-pentachloro-3,6,9-trimethylphenoxathiine

1,2,4,7,8-pentachloro-3,6,9-trimethylphenoxathiine (PubChem CID 19906701) has the molecular formula C15H9Cl5OS and a molecular weight of 414.57 g/mol. Its IUPAC name is 1,2,4,7,8-pentachloro-3,6,9-trimethylphenoxathiine.

Molecular Properties

Compound Name1,2,4,7,8-pentachloro-3,6,9-trimethylphenoxathiine
PubChem CID19906701
Molecular FormulaC15H9Cl5OS
Molecular Weight414.57 g/mol
Exact Mass411.88
IUPAC Name1,2,4,7,8-pentachloro-3,6,9-trimethylphenoxathiine
SMILESCc1c(Cl)c(Cl)c2c(c1Cl)Oc1c(C)c(Cl)c(Cl)c(C)c1S2
InChIInChI=1S/C15H9Cl5OS/c1-4-7(16)11(20)15-13(10(4)19)21-12-5(2)8(17)9(18)6(3)14(12)22-15/h1-3H3
InChIKeyJNPKKLQGCOBCTM-UHFFFAOYSA-N
XLogP8.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,7,8-pentachloro-3,6,9-trimethylphenoxathiine?
The IUPAC name of 1,2,4,7,8-pentachloro-3,6,9-trimethylphenoxathiine (CID 19906701) is 1,2,4,7,8-pentachloro-3,6,9-trimethylphenoxathiine.
What is the SMILES notation for 1,2,4,7,8-pentachloro-3,6,9-trimethylphenoxathiine?
The canonical SMILES for 1,2,4,7,8-pentachloro-3,6,9-trimethylphenoxathiine is Cc1c(Cl)c(Cl)c2c(c1Cl)Oc1c(C)c(Cl)c(Cl)c(C)c1S2.
What is the InChIKey of 1,2,4,7,8-pentachloro-3,6,9-trimethylphenoxathiine?
The InChIKey is JNPKKLQGCOBCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl5OS/c1-4-7(16)11(20)15-13(10(4)19)21-12-5(2)8(17)9(18)6(3)14(12)22-15/h1-3H3.
What are the key properties of 1,2,4,7,8-pentachloro-3,6,9-trimethylphenoxathiine?
1,2,4,7,8-pentachloro-3,6,9-trimethylphenoxathiine has a molecular weight of 414.57 g/mol, XLogP of 8.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,7,8-pentachloro-3,6,9-trimethylphenoxathiine is sourced from PubChem (CID 19906701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).