2,3,4,5,6-pentafluorobenzenecarbodithioate;tetramethylazanium

C11H12F5NS2 — CID 11313144

IUPAC2,3,4,5,6-pentafluorobenzenecarbodithioate;tetramethylazanium
SMILESC[N+](C)(C)C.Fc1c(F)c(F)c(C(=S)[S-])c(F)c1F
InChIInChI=1S/C7HF5S2.C4H12N/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;1-5(2,3)4/h(H,13,14);1-4H3/q;+1/p-1
InChIKeyOAHZGNPZNWLVBO-UHFFFAOYSA-M
MW317.35 g/mol
LogP2.93
Rot. Bonds1

About 2,3,4,5,6-pentafluorobenzenecarbodithioate;tetramethylazanium

2,3,4,5,6-pentafluorobenzenecarbodithioate;tetramethylazanium (PubChem CID 11313144) has the molecular formula C11H12F5NS2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluorobenzenecarbodithioate;tetramethylazanium.

Molecular Properties

Compound Name2,3,4,5,6-pentafluorobenzenecarbodithioate;tetramethylazanium
PubChem CID11313144
Molecular FormulaC11H12F5NS2
Molecular Weight317.35 g/mol
Exact Mass317.03
IUPAC Name2,3,4,5,6-pentafluorobenzenecarbodithioate;tetramethylazanium
SMILESC[N+](C)(C)C.Fc1c(F)c(F)c(C(=S)[S-])c(F)c1F
InChIInChI=1S/C7HF5S2.C4H12N/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;1-5(2,3)4/h(H,13,14);1-4H3/q;+1/p-1
InChIKeyOAHZGNPZNWLVBO-UHFFFAOYSA-M
XLogP2.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluorobenzenecarbodithioate;tetramethylazanium?
The IUPAC name of 2,3,4,5,6-pentafluorobenzenecarbodithioate;tetramethylazanium (CID 11313144) is 2,3,4,5,6-pentafluorobenzenecarbodithioate;tetramethylazanium.
What is the SMILES notation for 2,3,4,5,6-pentafluorobenzenecarbodithioate;tetramethylazanium?
The canonical SMILES for 2,3,4,5,6-pentafluorobenzenecarbodithioate;tetramethylazanium is C[N+](C)(C)C.Fc1c(F)c(F)c(C(=S)[S-])c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluorobenzenecarbodithioate;tetramethylazanium?
The InChIKey is OAHZGNPZNWLVBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7HF5S2.C4H12N/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;1-5(2,3)4/h(H,13,14);1-4H3/q;+1/p-1.
What are the key properties of 2,3,4,5,6-pentafluorobenzenecarbodithioate;tetramethylazanium?
2,3,4,5,6-pentafluorobenzenecarbodithioate;tetramethylazanium has a molecular weight of 317.35 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluorobenzenecarbodithioate;tetramethylazanium is sourced from PubChem (CID 11313144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).