3,4,5-tricyanobenzenethiolate

C9H2N3S- — CID 139250353

IUPAC3,4,5-tricyanobenzenethiolate
SMILESN#Cc1cc([S-])cc(C#N)c1C#N
InChIInChI=1S/C9H3N3S/c10-3-6-1-8(13)2-7(4-11)9(6)5-12/h1-2,13H/p-1
InChIKeyUPCPUZVYBUDKBD-UHFFFAOYSA-M
MW184.20 g/mol
LogP1.21
Rot. Bonds

About 3,4,5-tricyanobenzenethiolate

3,4,5-tricyanobenzenethiolate (PubChem CID 139250353) has the molecular formula C9H2N3S- and a molecular weight of 184.20 g/mol. Its IUPAC name is 3,4,5-tricyanobenzenethiolate.

Molecular Properties

Compound Name3,4,5-tricyanobenzenethiolate
PubChem CID139250353
Molecular FormulaC9H2N3S-
Molecular Weight184.20 g/mol
Exact Mass184.00
IUPAC Name3,4,5-tricyanobenzenethiolate
SMILESN#Cc1cc([S-])cc(C#N)c1C#N
InChIInChI=1S/C9H3N3S/c10-3-6-1-8(13)2-7(4-11)9(6)5-12/h1-2,13H/p-1
InChIKeyUPCPUZVYBUDKBD-UHFFFAOYSA-M
XLogP1.21
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-tricyanobenzenethiolate?
The IUPAC name of 3,4,5-tricyanobenzenethiolate (CID 139250353) is 3,4,5-tricyanobenzenethiolate.
What is the SMILES notation for 3,4,5-tricyanobenzenethiolate?
The canonical SMILES for 3,4,5-tricyanobenzenethiolate is N#Cc1cc([S-])cc(C#N)c1C#N.
What is the InChIKey of 3,4,5-tricyanobenzenethiolate?
The InChIKey is UPCPUZVYBUDKBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H3N3S/c10-3-6-1-8(13)2-7(4-11)9(6)5-12/h1-2,13H/p-1.
What are the key properties of 3,4,5-tricyanobenzenethiolate?
3,4,5-tricyanobenzenethiolate has a molecular weight of 184.20 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tricyanobenzenethiolate is sourced from PubChem (CID 139250353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).