[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] thiocyanate

C9H5BrFNOS — CID 86618605

IUPAC[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] thiocyanate
SMILESN#CSCC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C9H5BrFNOS/c10-6-1-2-7(8(11)3-6)9(13)4-14-5-12/h1-3H,4H2
InChIKeyHCAJURZFZSUDLS-UHFFFAOYSA-N
MW274.11 g/mol
LogP2.99
Rot. Bonds3

About [2-(4-bromo-2-fluorophenyl)-2-oxoethyl] thiocyanate

[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] thiocyanate (PubChem CID 86618605) has the molecular formula C9H5BrFNOS and a molecular weight of 274.11 g/mol. Its IUPAC name is [2-(4-bromo-2-fluorophenyl)-2-oxoethyl] thiocyanate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] thiocyanate
PubChem CID86618605
Molecular FormulaC9H5BrFNOS
Molecular Weight274.11 g/mol
Exact Mass272.93
IUPAC Name[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] thiocyanate
SMILESN#CSCC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C9H5BrFNOS/c10-6-1-2-7(8(11)3-6)9(13)4-14-5-12/h1-3H,4H2
InChIKeyHCAJURZFZSUDLS-UHFFFAOYSA-N
XLogP2.99
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [2-(4-bromo-2-fluorophenyl)-2-oxoethyl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-bis(4-bromo-2-fluorophenyl)ethanone
CID 114905955
3-(4-bromo-2-fluorophenyl)-3-oxopropanal
CID 82967650
[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] formate
CID 90436030
1-(4-bromo-2-fluorophenyl)pent-3-yn-1-one
CID 114905951
1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one
CID 114905936
1-(4-bromo-2-fluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one
CID 24726632
2-(4-bromo-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)ethanone
CID 63081571
2-bromo-1-(4-bromo-2-fluorophenyl)-2,2-difluoroethanone
CID 130137043
1-(4-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 114905960
1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one
CID 114905932
methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate
CID 146010769
[2-(3-fluorophenyl)-2-oxoethyl] thiocyanate
CID 86245147

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluorophenyl)-2-oxoethyl] thiocyanate?
The IUPAC name of [2-(4-bromo-2-fluorophenyl)-2-oxoethyl] thiocyanate (CID 86618605) is [2-(4-bromo-2-fluorophenyl)-2-oxoethyl] thiocyanate.
What is the SMILES notation for [2-(4-bromo-2-fluorophenyl)-2-oxoethyl] thiocyanate?
The canonical SMILES for [2-(4-bromo-2-fluorophenyl)-2-oxoethyl] thiocyanate is N#CSCC(=O)c1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluorophenyl)-2-oxoethyl] thiocyanate?
The InChIKey is HCAJURZFZSUDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFNOS/c10-6-1-2-7(8(11)3-6)9(13)4-14-5-12/h1-3H,4H2.
What are the key properties of [2-(4-bromo-2-fluorophenyl)-2-oxoethyl] thiocyanate?
[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] thiocyanate has a molecular weight of 274.11 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluorophenyl)-2-oxoethyl] thiocyanate is sourced from PubChem (CID 86618605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).