1-(1,3,7,8-tetrachlorophenoxathiin-2-yl)ethanone

C14H6Cl4O2S — CID 19906758

IUPAC1-(1,3,7,8-tetrachlorophenoxathiin-2-yl)ethanone
SMILESCC(=O)c1c(Cl)cc2c(c1Cl)Sc1cc(Cl)c(Cl)cc1O2
InChIInChI=1S/C14H6Cl4O2S/c1-5(19)12-8(17)3-10-14(13(12)18)21-11-4-7(16)6(15)2-9(11)20-10/h2-4H,1H3
InChIKeyLPGNECKJXNFOHQ-UHFFFAOYSA-N
MW380.08 g/mol
LogP6.76
Rot. Bonds1

About 1-(1,3,7,8-tetrachlorophenoxathiin-2-yl)ethanone

1-(1,3,7,8-tetrachlorophenoxathiin-2-yl)ethanone (PubChem CID 19906758) has the molecular formula C14H6Cl4O2S and a molecular weight of 380.08 g/mol. Its IUPAC name is 1-(1,3,7,8-tetrachlorophenoxathiin-2-yl)ethanone.

Molecular Properties

Compound Name1-(1,3,7,8-tetrachlorophenoxathiin-2-yl)ethanone
PubChem CID19906758
Molecular FormulaC14H6Cl4O2S
Molecular Weight380.08 g/mol
Exact Mass377.88
IUPAC Name1-(1,3,7,8-tetrachlorophenoxathiin-2-yl)ethanone
SMILESCC(=O)c1c(Cl)cc2c(c1Cl)Sc1cc(Cl)c(Cl)cc1O2
InChIInChI=1S/C14H6Cl4O2S/c1-5(19)12-8(17)3-10-14(13(12)18)21-11-4-7(16)6(15)2-9(11)20-10/h2-4H,1H3
InChIKeyLPGNECKJXNFOHQ-UHFFFAOYSA-N
XLogP6.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.08
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,7-Dichlorophenoxathiine-2,8-dicarbonyl fluoride
CID 19906726
1-[3,7-Dichloro-8-(2,2,2-trifluoroacetyl)phenoxathiin-2-yl]-2,2,2-trifluoroethanone
CID 19906777
1,3,7,8-Tetrachloro-2-methylphenoxathiine
CID 19906667
3,7-Dichlorophenoxathiine-2,8-dicarbonyl chloride
CID 19906682
1-(8-Acetyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)ethanone
CID 19906729
Dimethyl 1,3,7,9-tetrachlorophenoxathiine-2,8-dicarboxylate
CID 19906796
(8-Benzoyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)-phenylmethanone
CID 19906799

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,7,8-tetrachlorophenoxathiin-2-yl)ethanone?
The IUPAC name of 1-(1,3,7,8-tetrachlorophenoxathiin-2-yl)ethanone (CID 19906758) is 1-(1,3,7,8-tetrachlorophenoxathiin-2-yl)ethanone.
What is the SMILES notation for 1-(1,3,7,8-tetrachlorophenoxathiin-2-yl)ethanone?
The canonical SMILES for 1-(1,3,7,8-tetrachlorophenoxathiin-2-yl)ethanone is CC(=O)c1c(Cl)cc2c(c1Cl)Sc1cc(Cl)c(Cl)cc1O2.
What is the InChIKey of 1-(1,3,7,8-tetrachlorophenoxathiin-2-yl)ethanone?
The InChIKey is LPGNECKJXNFOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl4O2S/c1-5(19)12-8(17)3-10-14(13(12)18)21-11-4-7(16)6(15)2-9(11)20-10/h2-4H,1H3.
What are the key properties of 1-(1,3,7,8-tetrachlorophenoxathiin-2-yl)ethanone?
1-(1,3,7,8-tetrachlorophenoxathiin-2-yl)ethanone has a molecular weight of 380.08 g/mol, XLogP of 6.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,7,8-tetrachlorophenoxathiin-2-yl)ethanone is sourced from PubChem (CID 19906758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).