[2-(3-fluorophenyl)-2-oxoethyl] thiocyanate

C9H6FNOS — CID 86245147

IUPAC[2-(3-fluorophenyl)-2-oxoethyl] thiocyanate
SMILESN#CSCC(=O)c1cccc(F)c1
InChIInChI=1S/C9H6FNOS/c10-8-3-1-2-7(4-8)9(12)5-13-6-11/h1-4H,5H2
InChIKeyWXSRKWJIRXOJIE-UHFFFAOYSA-N
MW195.22 g/mol
LogP2.22
Rot. Bonds3

About [2-(3-fluorophenyl)-2-oxoethyl] thiocyanate

[2-(3-fluorophenyl)-2-oxoethyl] thiocyanate (PubChem CID 86245147) has the molecular formula C9H6FNOS and a molecular weight of 195.22 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-2-oxoethyl] thiocyanate.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-2-oxoethyl] thiocyanate
PubChem CID86245147
Molecular FormulaC9H6FNOS
Molecular Weight195.22 g/mol
Exact Mass195.02
IUPAC Name[2-(3-fluorophenyl)-2-oxoethyl] thiocyanate
SMILESN#CSCC(=O)c1cccc(F)c1
InChIInChI=1S/C9H6FNOS/c10-8-3-1-2-7(4-8)9(12)5-13-6-11/h1-4H,5H2
InChIKeyWXSRKWJIRXOJIE-UHFFFAOYSA-N
XLogP2.22
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)-2-(2-fluorophenyl)sulfanylethanone
CID 43226528
3-fluoro-1-(3-fluorophenyl)propan-1-one
CID 56986088
[2-(3-fluorophenyl)-2-oxoethyl] 4-cyanobenzoate
CID 8666868
1-(3-fluorophenyl)-2-naphthalen-2-ylsulfanylethanone
CID 43226526
1-(3-fluorophenyl)-2-(oxan-4-ylsulfanyl)ethanone
CID 62997006
1-(3-fluorophenyl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43226534
1-(3-fluorophenyl)-2-isocyanoethanone
CID 58318646
1-(3-fluorophenyl)-2-methylselanylethanone
CID 146165454
3-[[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile
CID 62983081
2-(3,4-dimethoxyphenyl)sulfanyl-1-(3-fluorophenyl)ethanone
CID 91880258
1-(3-fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 43226523
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-fluorophenyl)ethanone
CID 8675663

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] thiocyanate?
The IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] thiocyanate (CID 86245147) is [2-(3-fluorophenyl)-2-oxoethyl] thiocyanate.
What is the SMILES notation for [2-(3-fluorophenyl)-2-oxoethyl] thiocyanate?
The canonical SMILES for [2-(3-fluorophenyl)-2-oxoethyl] thiocyanate is N#CSCC(=O)c1cccc(F)c1.
What is the InChIKey of [2-(3-fluorophenyl)-2-oxoethyl] thiocyanate?
The InChIKey is WXSRKWJIRXOJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNOS/c10-8-3-1-2-7(4-8)9(12)5-13-6-11/h1-4H,5H2.
What are the key properties of [2-(3-fluorophenyl)-2-oxoethyl] thiocyanate?
[2-(3-fluorophenyl)-2-oxoethyl] thiocyanate has a molecular weight of 195.22 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-2-oxoethyl] thiocyanate is sourced from PubChem (CID 86245147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).