[(3-chloro-2-cyano-4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide

C9H5ClFN3OS — CID 118165072

IUPAC[(3-chloro-2-cyano-4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCS(=O)(=NC#N)c1ccc(F)c(Cl)c1C#N
InChIInChI=1S/C9H5ClFN3OS/c1-16(15,14-5-13)8-3-2-7(11)9(10)6(8)4-12/h2-3H,1H3
InChIKeyOEIKCIQEBHVESI-UHFFFAOYSA-N
MW257.68 g/mol
LogP2.29
Rot. Bonds1

About [(3-chloro-2-cyano-4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide

[(3-chloro-2-cyano-4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 118165072) has the molecular formula C9H5ClFN3OS and a molecular weight of 257.68 g/mol. Its IUPAC name is [(3-chloro-2-cyano-4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[(3-chloro-2-cyano-4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID118165072
Molecular FormulaC9H5ClFN3OS
Molecular Weight257.68 g/mol
Exact Mass256.98
IUPAC Name[(3-chloro-2-cyano-4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCS(=O)(=NC#N)c1ccc(F)c(Cl)c1C#N
InChIInChI=1S/C9H5ClFN3OS/c1-16(15,14-5-13)8-3-2-7(11)9(10)6(8)4-12/h2-3H,1H3
InChIKeyOEIKCIQEBHVESI-UHFFFAOYSA-N
XLogP2.29
TPSA77.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(3-chloro-2-cyano-4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [(3-chloro-2-cyano-4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 118165072) is [(3-chloro-2-cyano-4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [(3-chloro-2-cyano-4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [(3-chloro-2-cyano-4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide is CS(=O)(=NC#N)c1ccc(F)c(Cl)c1C#N.
What is the InChIKey of [(3-chloro-2-cyano-4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is OEIKCIQEBHVESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFN3OS/c1-16(15,14-5-13)8-3-2-7(11)9(10)6(8)4-12/h2-3H,1H3.
What are the key properties of [(3-chloro-2-cyano-4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide?
[(3-chloro-2-cyano-4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 257.68 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chloro-2-cyano-4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 118165072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).