2-benzyl-3,7,8-trichlorophenoxathiine

C19H11Cl3OS — CID 19906762

IUPAC2-benzyl-3,7,8-trichlorophenoxathiine
SMILESClc1cc2c(cc1Cl)Sc1cc(Cc3ccccc3)c(Cl)cc1O2
InChIInChI=1S/C19H11Cl3OS/c20-13-8-16-18(7-12(13)6-11-4-2-1-3-5-11)24-19-10-15(22)14(21)9-17(19)23-16/h1-5,7-10H,6H2
InChIKeyOEXPERYALLAPAW-UHFFFAOYSA-N
MW393.72 g/mol
LogP7.49
Rot. Bonds2

About 2-benzyl-3,7,8-trichlorophenoxathiine

2-benzyl-3,7,8-trichlorophenoxathiine (PubChem CID 19906762) has the molecular formula C19H11Cl3OS and a molecular weight of 393.72 g/mol. Its IUPAC name is 2-benzyl-3,7,8-trichlorophenoxathiine.

Molecular Properties

Compound Name2-benzyl-3,7,8-trichlorophenoxathiine
PubChem CID19906762
Molecular FormulaC19H11Cl3OS
Molecular Weight393.72 g/mol
Exact Mass391.96
IUPAC Name2-benzyl-3,7,8-trichlorophenoxathiine
SMILESClc1cc2c(cc1Cl)Sc1cc(Cc3ccccc3)c(Cl)cc1O2
InChIInChI=1S/C19H11Cl3OS/c20-13-8-16-18(7-12(13)6-11-4-2-1-3-5-11)24-19-10-15(22)14(21)9-17(19)23-16/h1-5,7-10H,6H2
InChIKeyOEXPERYALLAPAW-UHFFFAOYSA-N
XLogP7.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.72
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,7-Dichloro-2-(trifluoromethyl)phenoxathiine
CID 67908916
2-Chloro-8-methylphenoxathiine
CID 85966246
7-Chloro-2-methylphenoxathiine
CID 145925851
1,3,7,8-Tetrachloro-2-methylphenoxathiine
CID 19906667
2,3,7,8-Tetrachloro-4,6-dimethylphenoxathiine
CID 19906702
1,3,7,9-Tetrachloro-2,8-diphenylphenoxathiine
CID 19906716
7-Chloro-2-ethylphenoxathiine
CID 20474398
1,2-dichloro-4-dodecoxy-9H-thioxanthene 10-oxide
CID 68534658
3,7-Dichloro-2,8-dimethylphenoxathiine
CID 70413379
1-chloro-4-propylsulfanyl-9H-xanthene
CID 90376476
2-(4-Chlorophenyl)phenoxathiine
CID 118134301
9-(2,3-dichlorophenyl)sulfanyl-9H-xanthene
CID 154016335

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3,7,8-trichlorophenoxathiine?
The IUPAC name of 2-benzyl-3,7,8-trichlorophenoxathiine (CID 19906762) is 2-benzyl-3,7,8-trichlorophenoxathiine.
What is the SMILES notation for 2-benzyl-3,7,8-trichlorophenoxathiine?
The canonical SMILES for 2-benzyl-3,7,8-trichlorophenoxathiine is Clc1cc2c(cc1Cl)Sc1cc(Cc3ccccc3)c(Cl)cc1O2.
What is the InChIKey of 2-benzyl-3,7,8-trichlorophenoxathiine?
The InChIKey is OEXPERYALLAPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl3OS/c20-13-8-16-18(7-12(13)6-11-4-2-1-3-5-11)24-19-10-15(22)14(21)9-17(19)23-16/h1-5,7-10H,6H2.
What are the key properties of 2-benzyl-3,7,8-trichlorophenoxathiine?
2-benzyl-3,7,8-trichlorophenoxathiine has a molecular weight of 393.72 g/mol, XLogP of 7.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3,7,8-trichlorophenoxathiine is sourced from PubChem (CID 19906762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).