[(2-chloro-6-fluorophenyl)-methylsulfanylmethylidene]azanium

C8H8ClFNS+ — CID 20672230

IUPAC[(2-chloro-6-fluorophenyl)-methylsulfanylmethylidene]azanium
SMILESCSC(=[NH2+])c1c(F)cccc1Cl
InChIInChI=1S/C8H7ClFNS/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,11H,1H3/p+1
InChIKeyQOXXOGLHDZAAHL-UHFFFAOYSA-O
MW204.68 g/mol
LogP1.35
Rot. Bonds1

About [(2-chloro-6-fluorophenyl)-methylsulfanylmethylidene]azanium

[(2-chloro-6-fluorophenyl)-methylsulfanylmethylidene]azanium (PubChem CID 20672230) has the molecular formula C8H8ClFNS+ and a molecular weight of 204.68 g/mol. Its IUPAC name is [(2-chloro-6-fluorophenyl)-methylsulfanylmethylidene]azanium.

Molecular Properties

Compound Name[(2-chloro-6-fluorophenyl)-methylsulfanylmethylidene]azanium
PubChem CID20672230
Molecular FormulaC8H8ClFNS+
Molecular Weight204.68 g/mol
Exact Mass204.00
IUPAC Name[(2-chloro-6-fluorophenyl)-methylsulfanylmethylidene]azanium
SMILESCSC(=[NH2+])c1c(F)cccc1Cl
InChIInChI=1S/C8H7ClFNS/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,11H,1H3/p+1
InChIKeyQOXXOGLHDZAAHL-UHFFFAOYSA-O
XLogP1.35
TPSA25.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-chloro-6-fluorophenyl)-methylsulfanylmethylidene]azanium?
The IUPAC name of [(2-chloro-6-fluorophenyl)-methylsulfanylmethylidene]azanium (CID 20672230) is [(2-chloro-6-fluorophenyl)-methylsulfanylmethylidene]azanium.
What is the SMILES notation for [(2-chloro-6-fluorophenyl)-methylsulfanylmethylidene]azanium?
The canonical SMILES for [(2-chloro-6-fluorophenyl)-methylsulfanylmethylidene]azanium is CSC(=[NH2+])c1c(F)cccc1Cl.
What is the InChIKey of [(2-chloro-6-fluorophenyl)-methylsulfanylmethylidene]azanium?
The InChIKey is QOXXOGLHDZAAHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H7ClFNS/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,11H,1H3/p+1.
What are the key properties of [(2-chloro-6-fluorophenyl)-methylsulfanylmethylidene]azanium?
[(2-chloro-6-fluorophenyl)-methylsulfanylmethylidene]azanium has a molecular weight of 204.68 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chloro-6-fluorophenyl)-methylsulfanylmethylidene]azanium is sourced from PubChem (CID 20672230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).