N-methyl-2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetamide

C16H12Cl3NO3S — CID 23569110

IUPACN-methyl-2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetamide
SMILESCNC(=O)COc1cc2c(cc1Cl)Oc1c(cc(Cl)c(Cl)c1C)S2
InChIInChI=1S/C16H12Cl3NO3S/c1-7-15(19)9(18)4-13-16(7)23-11-3-8(17)10(5-12(11)24-13)22-6-14(21)20-2/h3-5H,6H2,1-2H3,(H,20,21)
InChIKeyDMVMEDQTFYHPRY-UHFFFAOYSA-N
MW404.70 g/mol
LogP5.34
Rot. Bonds3

About N-methyl-2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetamide

N-methyl-2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetamide (PubChem CID 23569110) has the molecular formula C16H12Cl3NO3S and a molecular weight of 404.70 g/mol. Its IUPAC name is N-methyl-2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetamide.

Molecular Properties

Compound NameN-methyl-2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetamide
PubChem CID23569110
Molecular FormulaC16H12Cl3NO3S
Molecular Weight404.70 g/mol
Exact Mass402.96
IUPAC NameN-methyl-2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetamide
SMILESCNC(=O)COc1cc2c(cc1Cl)Oc1c(cc(Cl)c(Cl)c1C)S2
InChIInChI=1S/C16H12Cl3NO3S/c1-7-15(19)9(18)4-13-16(7)23-11-3-8(17)10(5-12(11)24-13)22-6-14(21)20-2/h3-5H,6H2,1-2H3,(H,20,21)
InChIKeyDMVMEDQTFYHPRY-UHFFFAOYSA-N
XLogP5.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.70
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,7-Trichloro-8-ethoxy-4-methylphenoxathiine
CID 23569106
2,3,7-Trichloro-8-methoxy-4-methylphenoxathiine
CID 23569107

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetamide?
The IUPAC name of N-methyl-2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetamide (CID 23569110) is N-methyl-2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetamide.
What is the SMILES notation for N-methyl-2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetamide?
The canonical SMILES for N-methyl-2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetamide is CNC(=O)COc1cc2c(cc1Cl)Oc1c(cc(Cl)c(Cl)c1C)S2.
What is the InChIKey of N-methyl-2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetamide?
The InChIKey is DMVMEDQTFYHPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3NO3S/c1-7-15(19)9(18)4-13-16(7)23-11-3-8(17)10(5-12(11)24-13)22-6-14(21)20-2/h3-5H,6H2,1-2H3,(H,20,21).
What are the key properties of N-methyl-2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetamide?
N-methyl-2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetamide has a molecular weight of 404.70 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3,7,8-trichloro-6-methylphenoxathiin-2-yl)oxyacetamide is sourced from PubChem (CID 23569110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).