2-(5-bromo-2,3-difluorophenoxy)ethanethioamide

C8H6BrF2NOS — CID 107098426

IUPAC2-(5-bromo-2,3-difluorophenoxy)ethanethioamide
SMILESNC(=S)COc1cc(Br)cc(F)c1F
InChIInChI=1S/C8H6BrF2NOS/c9-4-1-5(10)8(11)6(2-4)13-3-7(12)14/h1-2H,3H2,(H2,12,14)
InChIKeyUSANNMKXUHCPAD-UHFFFAOYSA-N
MW282.11 g/mol
LogP2.39
Rot. Bonds3

About 2-(5-bromo-2,3-difluorophenoxy)ethanethioamide

2-(5-bromo-2,3-difluorophenoxy)ethanethioamide (PubChem CID 107098426) has the molecular formula C8H6BrF2NOS and a molecular weight of 282.11 g/mol. Its IUPAC name is 2-(5-bromo-2,3-difluorophenoxy)ethanethioamide.

Molecular Properties

Compound Name2-(5-bromo-2,3-difluorophenoxy)ethanethioamide
PubChem CID107098426
Molecular FormulaC8H6BrF2NOS
Molecular Weight282.11 g/mol
Exact Mass280.93
IUPAC Name2-(5-bromo-2,3-difluorophenoxy)ethanethioamide
SMILESNC(=S)COc1cc(Br)cc(F)c1F
InChIInChI=1S/C8H6BrF2NOS/c9-4-1-5(10)8(11)6(2-4)13-3-7(12)14/h1-2H,3H2,(H2,12,14)
InChIKeyUSANNMKXUHCPAD-UHFFFAOYSA-N
XLogP2.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.11
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2,3-difluorophenoxy)ethanimidamide
CID 107099812
4-(5-bromo-2,3-difluorophenoxy)-3,5-difluorobenzenecarbothioamide
CID 107098392
1-(5-bromo-2,3-difluorophenoxy)-3-methoxypropan-2-one
CID 107508257
2-[(5-bromo-2,3-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 107098447
2-(5-bromo-2,3-difluorophenoxy)-1-(4-bromophenyl)ethanone
CID 107100337
5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene
CID 107098938
1-(5-bromo-2,3-difluorophenoxy)-2-methylbutan-2-ol
CID 107100783
5-(5-bromo-2,3-difluorophenoxy)pyridine-2-carbothioamide
CID 107098345
5-bromo-1,2-difluoro-3-(4,4,4-trifluorobutoxy)benzene
CID 107098654
(E)-4-(5-bromo-2,3-difluorophenoxy)but-2-en-1-amine
CID 107099666
4-(5-bromo-2,3-difluorophenoxy)butane-1-thiol
CID 107102524
2-(5-bromo-2,3-difluorophenoxy)-1-(2,4-dichlorophenyl)ethanone
CID 107100385

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,3-difluorophenoxy)ethanethioamide?
The IUPAC name of 2-(5-bromo-2,3-difluorophenoxy)ethanethioamide (CID 107098426) is 2-(5-bromo-2,3-difluorophenoxy)ethanethioamide.
What is the SMILES notation for 2-(5-bromo-2,3-difluorophenoxy)ethanethioamide?
The canonical SMILES for 2-(5-bromo-2,3-difluorophenoxy)ethanethioamide is NC(=S)COc1cc(Br)cc(F)c1F.
What is the InChIKey of 2-(5-bromo-2,3-difluorophenoxy)ethanethioamide?
The InChIKey is USANNMKXUHCPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF2NOS/c9-4-1-5(10)8(11)6(2-4)13-3-7(12)14/h1-2H,3H2,(H2,12,14).
What are the key properties of 2-(5-bromo-2,3-difluorophenoxy)ethanethioamide?
2-(5-bromo-2,3-difluorophenoxy)ethanethioamide has a molecular weight of 282.11 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,3-difluorophenoxy)ethanethioamide is sourced from PubChem (CID 107098426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).