[2-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate

C9H5ClFNOS — CID 86618617

IUPAC[2-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate
SMILESN#CSCC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C9H5ClFNOS/c10-7-2-1-6(3-8(7)11)9(13)4-14-5-12/h1-3H,4H2
InChIKeyNVRSOVRLNMVPRQ-UHFFFAOYSA-N
MW229.66 g/mol
LogP2.88
Rot. Bonds3

About [2-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate

[2-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate (PubChem CID 86618617) has the molecular formula C9H5ClFNOS and a molecular weight of 229.66 g/mol. Its IUPAC name is [2-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate.

Molecular Properties

Compound Name[2-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate
PubChem CID86618617
Molecular FormulaC9H5ClFNOS
Molecular Weight229.66 g/mol
Exact Mass228.98
IUPAC Name[2-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate
SMILESN#CSCC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C9H5ClFNOS/c10-7-2-1-6(3-8(7)11)9(13)4-14-5-12/h1-3H,4H2
InChIKeyNVRSOVRLNMVPRQ-UHFFFAOYSA-N
XLogP2.88
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 52.88
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate?
The IUPAC name of [2-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate (CID 86618617) is [2-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate.
What is the SMILES notation for [2-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate?
The canonical SMILES for [2-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate is N#CSCC(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of [2-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate?
The InChIKey is NVRSOVRLNMVPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNOS/c10-7-2-1-6(3-8(7)11)9(13)4-14-5-12/h1-3H,4H2.
What are the key properties of [2-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate?
[2-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate has a molecular weight of 229.66 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate is sourced from PubChem (CID 86618617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).