[3-(4-chlorophenyl)-1,4,2-dithiazol-5-ylidene]-methylsulfanium tetrafluoroborate

C9H7BClF4NS3 — CID 13446547

IUPAC[3-(4-chlorophenyl)-1,4,2-dithiazol-5-ylidene]-methylsulfanium tetrafluoroborate
SMILESC/[S+]=c1\snc(-c2ccc(Cl)cc2)s1.F[B-](F)(F)F
InChIInChI=1S/C9H7ClNS3.BF4/c1-12-9-13-8(11-14-9)6-2-4-7(10)5-3-6;2-1(3,4)5/h2-5H,1H3;/q+1;-1
InChIKeyPLKQTGIOVXSBFF-UHFFFAOYSA-N
MW347.62 g/mol
LogP5.07
Rot. Bonds1

About [3-(4-chlorophenyl)-1,4,2-dithiazol-5-ylidene]-methylsulfanium tetrafluoroborate

[3-(4-chlorophenyl)-1,4,2-dithiazol-5-ylidene]-methylsulfanium tetrafluoroborate (PubChem CID 13446547) has the molecular formula C9H7BClF4NS3 and a molecular weight of 347.62 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1,4,2-dithiazol-5-ylidene]-methylsulfanium tetrafluoroborate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1,4,2-dithiazol-5-ylidene]-methylsulfanium tetrafluoroborate
PubChem CID13446547
Molecular FormulaC9H7BClF4NS3
Molecular Weight347.62 g/mol
Exact Mass346.95
IUPAC Name[3-(4-chlorophenyl)-1,4,2-dithiazol-5-ylidene]-methylsulfanium tetrafluoroborate
SMILESC/[S+]=c1\snc(-c2ccc(Cl)cc2)s1.F[B-](F)(F)F
InChIInChI=1S/C9H7ClNS3.BF4/c1-12-9-13-8(11-14-9)6-2-4-7(10)5-3-6;2-1(3,4)5/h2-5H,1H3;/q+1;-1
InChIKeyPLKQTGIOVXSBFF-UHFFFAOYSA-N
XLogP5.07
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.62
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1,4,2-dithiazol-5-ylidene]-methylsulfanium tetrafluoroborate?
The IUPAC name of [3-(4-chlorophenyl)-1,4,2-dithiazol-5-ylidene]-methylsulfanium tetrafluoroborate (CID 13446547) is [3-(4-chlorophenyl)-1,4,2-dithiazol-5-ylidene]-methylsulfanium tetrafluoroborate.
What is the SMILES notation for [3-(4-chlorophenyl)-1,4,2-dithiazol-5-ylidene]-methylsulfanium tetrafluoroborate?
The canonical SMILES for [3-(4-chlorophenyl)-1,4,2-dithiazol-5-ylidene]-methylsulfanium tetrafluoroborate is C/[S+]=c1\snc(-c2ccc(Cl)cc2)s1.F[B-](F)(F)F.
What is the InChIKey of [3-(4-chlorophenyl)-1,4,2-dithiazol-5-ylidene]-methylsulfanium tetrafluoroborate?
The InChIKey is PLKQTGIOVXSBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClNS3.BF4/c1-12-9-13-8(11-14-9)6-2-4-7(10)5-3-6;2-1(3,4)5/h2-5H,1H3;/q+1;-1.
What are the key properties of [3-(4-chlorophenyl)-1,4,2-dithiazol-5-ylidene]-methylsulfanium tetrafluoroborate?
[3-(4-chlorophenyl)-1,4,2-dithiazol-5-ylidene]-methylsulfanium tetrafluoroborate has a molecular weight of 347.62 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1,4,2-dithiazol-5-ylidene]-methylsulfanium tetrafluoroborate is sourced from PubChem (CID 13446547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).