1,3,4,6-tetrachloro-2,8-dimethylphenoxathiine

C14H8Cl4OS — CID 141118971

IUPAC1,3,4,6-tetrachloro-2,8-dimethylphenoxathiine
SMILESCc1cc(Cl)c2c(c1)Sc1c(Cl)c(C)c(Cl)c(Cl)c1O2
InChIInChI=1S/C14H8Cl4OS/c1-5-3-7(15)12-8(4-5)20-14-10(17)6(2)9(16)11(18)13(14)19-12/h3-4H,1-2H3
InChIKeyIWQBVPZXQXNRKS-UHFFFAOYSA-N
MW366.10 g/mol
LogP7.17
Rot. Bonds

About 1,3,4,6-tetrachloro-2,8-dimethylphenoxathiine

1,3,4,6-tetrachloro-2,8-dimethylphenoxathiine (PubChem CID 141118971) has the molecular formula C14H8Cl4OS and a molecular weight of 366.10 g/mol. Its IUPAC name is 1,3,4,6-tetrachloro-2,8-dimethylphenoxathiine.

Molecular Properties

Compound Name1,3,4,6-tetrachloro-2,8-dimethylphenoxathiine
PubChem CID141118971
Molecular FormulaC14H8Cl4OS
Molecular Weight366.10 g/mol
Exact Mass363.90
IUPAC Name1,3,4,6-tetrachloro-2,8-dimethylphenoxathiine
SMILESCc1cc(Cl)c2c(c1)Sc1c(Cl)c(C)c(Cl)c(Cl)c1O2
InChIInChI=1S/C14H8Cl4OS/c1-5-3-7(15)12-8(4-5)20-14-10(17)6(2)9(16)11(18)13(14)19-12/h3-4H,1-2H3
InChIKeyIWQBVPZXQXNRKS-UHFFFAOYSA-N
XLogP7.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.10
LogP ≤ 57.17
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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Related Compounds

Tetrachlorophenoxathiin
CID 85613586
Pentachlorophenoxathiin
CID 85746704
Heptachlorophenoxathiin
CID 85746708
Phenoxathiin, 4-chloro-2,8-dimethyl-
CID 187904
Phenoxathiin, 1,3,7,9-tetrachloro-2,8-dimethyl-
CID 10406557
1,3,7,8-Tetrachloro-2-methylphenoxathiine
CID 19906667
1,2,4,7,8-Pentachloro-3,6,9-trimethylphenoxathiine
CID 19906701
2,3,7,8-Tetrachloro-4,6-dimethylphenoxathiine
CID 19906702
1,3,7,9-Tetrachloro-2,8-diethylphenoxathiine
CID 19906715
1,2,6,8-Tetrachloro-3,9-dimethylphenoxathiine
CID 19906780
1,3,4,6,7,9-Hexachloro-2,8-dimethylphenoxathiine
CID 19906844
3,4,6,7-Tetrachloro-1,2-dimethylphenoxathiine
CID 20215602

Frequently Asked Questions

What is the IUPAC name of 1,3,4,6-tetrachloro-2,8-dimethylphenoxathiine?
The IUPAC name of 1,3,4,6-tetrachloro-2,8-dimethylphenoxathiine (CID 141118971) is 1,3,4,6-tetrachloro-2,8-dimethylphenoxathiine.
What is the SMILES notation for 1,3,4,6-tetrachloro-2,8-dimethylphenoxathiine?
The canonical SMILES for 1,3,4,6-tetrachloro-2,8-dimethylphenoxathiine is Cc1cc(Cl)c2c(c1)Sc1c(Cl)c(C)c(Cl)c(Cl)c1O2.
What is the InChIKey of 1,3,4,6-tetrachloro-2,8-dimethylphenoxathiine?
The InChIKey is IWQBVPZXQXNRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl4OS/c1-5-3-7(15)12-8(4-5)20-14-10(17)6(2)9(16)11(18)13(14)19-12/h3-4H,1-2H3.
What are the key properties of 1,3,4,6-tetrachloro-2,8-dimethylphenoxathiine?
1,3,4,6-tetrachloro-2,8-dimethylphenoxathiine has a molecular weight of 366.10 g/mol, XLogP of 7.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6-tetrachloro-2,8-dimethylphenoxathiine is sourced from PubChem (CID 141118971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).