2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanethioamide

C10H8F5NOS — CID 43607868

IUPAC2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanethioamide
SMILESCC(COc1c(F)c(F)c(F)c(F)c1F)C(N)=S
InChIInChI=1S/C10H8F5NOS/c1-3(10(16)18)2-17-9-7(14)5(12)4(11)6(13)8(9)15/h3H,2H2,1H3,(H2,16,18)
InChIKeyNWHQJHVZSFKULB-UHFFFAOYSA-N
MW285.24 g/mol
LogP2.68
Rot. Bonds4

About 2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanethioamide

2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanethioamide (PubChem CID 43607868) has the molecular formula C10H8F5NOS and a molecular weight of 285.24 g/mol. Its IUPAC name is 2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanethioamide.

Molecular Properties

Compound Name2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanethioamide
PubChem CID43607868
Molecular FormulaC10H8F5NOS
Molecular Weight285.24 g/mol
Exact Mass285.02
IUPAC Name2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanethioamide
SMILESCC(COc1c(F)c(F)c(F)c(F)c1F)C(N)=S
InChIInChI=1S/C10H8F5NOS/c1-3(10(16)18)2-17-9-7(14)5(12)4(11)6(13)8(9)15/h3H,2H2,1H3,(H2,16,18)
InChIKeyNWHQJHVZSFKULB-UHFFFAOYSA-N
XLogP2.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.24
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanethioamide?
The IUPAC name of 2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanethioamide (CID 43607868) is 2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanethioamide.
What is the SMILES notation for 2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanethioamide?
The canonical SMILES for 2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanethioamide is CC(COc1c(F)c(F)c(F)c(F)c1F)C(N)=S.
What is the InChIKey of 2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanethioamide?
The InChIKey is NWHQJHVZSFKULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5NOS/c1-3(10(16)18)2-17-9-7(14)5(12)4(11)6(13)8(9)15/h3H,2H2,1H3,(H2,16,18).
What are the key properties of 2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanethioamide?
2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanethioamide has a molecular weight of 285.24 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanethioamide is sourced from PubChem (CID 43607868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).