1,3,7-trichloro-8-(methoxymethyl)phenoxathiine

C14H9Cl3O2S — CID 19906843

IUPAC1,3,7-trichloro-8-(methoxymethyl)phenoxathiine
SMILESCOCc1cc2c(cc1Cl)Oc1cc(Cl)cc(Cl)c1S2
InChIInChI=1S/C14H9Cl3O2S/c1-18-6-7-2-13-11(5-9(7)16)19-12-4-8(15)3-10(17)14(12)20-13/h2-5H,6H2,1H3
InChIKeyWLZZUPMYJXHNLF-UHFFFAOYSA-N
MW347.65 g/mol
LogP6.05
Rot. Bonds2

About 1,3,7-trichloro-8-(methoxymethyl)phenoxathiine

1,3,7-trichloro-8-(methoxymethyl)phenoxathiine (PubChem CID 19906843) has the molecular formula C14H9Cl3O2S and a molecular weight of 347.65 g/mol. Its IUPAC name is 1,3,7-trichloro-8-(methoxymethyl)phenoxathiine.

Molecular Properties

Compound Name1,3,7-trichloro-8-(methoxymethyl)phenoxathiine
PubChem CID19906843
Molecular FormulaC14H9Cl3O2S
Molecular Weight347.65 g/mol
Exact Mass345.94
IUPAC Name1,3,7-trichloro-8-(methoxymethyl)phenoxathiine
SMILESCOCc1cc2c(cc1Cl)Oc1cc(Cl)cc(Cl)c1S2
InChIInChI=1S/C14H9Cl3O2S/c1-18-6-7-2-13-11(5-9(7)16)19-12-4-8(15)3-10(17)14(12)20-13/h2-5H,6H2,1H3
InChIKeyWLZZUPMYJXHNLF-UHFFFAOYSA-N
XLogP6.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.65
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,7-Dichloro-2-(trifluoromethyl)phenoxathiine
CID 67908916
7-Chloro-2-methylphenoxathiine
CID 145925851
Phenoxathiin, 1,3,7,9-tetrachloro-2,8-dimethyl-
CID 10406557
1,3,7,8-Tetrachloro-2-methylphenoxathiine
CID 19906667
1,3,7,9-Tetrachloro-4,6-dimethylphenoxathiine
CID 19906673
1,3,7,9-Tetrachloro-2,8-diethylphenoxathiine
CID 19906715
1,3,7,9-Tetrachloro-2,8-diphenylphenoxathiine
CID 19906716
Methyl 2-[1,3,7,9-tetrachloro-8-(2-methoxy-2-oxoethyl)phenoxathiin-2-yl]acetate
CID 19906750
7-Chloro-2-ethylphenoxathiine
CID 20474398
1,3,9-Trichloro-2,7,8-trimethylphenoxathiine
CID 20823452
(2R,3S)-7-chloro-6-methyl-3-phenyl-2-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiine
CID 59120719
3,7-Dichloro-2,8-dimethylphenoxathiine
CID 70413379

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trichloro-8-(methoxymethyl)phenoxathiine?
The IUPAC name of 1,3,7-trichloro-8-(methoxymethyl)phenoxathiine (CID 19906843) is 1,3,7-trichloro-8-(methoxymethyl)phenoxathiine.
What is the SMILES notation for 1,3,7-trichloro-8-(methoxymethyl)phenoxathiine?
The canonical SMILES for 1,3,7-trichloro-8-(methoxymethyl)phenoxathiine is COCc1cc2c(cc1Cl)Oc1cc(Cl)cc(Cl)c1S2.
What is the InChIKey of 1,3,7-trichloro-8-(methoxymethyl)phenoxathiine?
The InChIKey is WLZZUPMYJXHNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3O2S/c1-18-6-7-2-13-11(5-9(7)16)19-12-4-8(15)3-10(17)14(12)20-13/h2-5H,6H2,1H3.
What are the key properties of 1,3,7-trichloro-8-(methoxymethyl)phenoxathiine?
1,3,7-trichloro-8-(methoxymethyl)phenoxathiine has a molecular weight of 347.65 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trichloro-8-(methoxymethyl)phenoxathiine is sourced from PubChem (CID 19906843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).