toluene dithiocyanate

C9H8N2S2-2 — CID 22015220

IUPACtoluene dithiocyanate
SMILESCc1ccccc1.N#C[S-].N#C[S-]
InChIInChI=1S/C7H8.2CHNS/c1-7-5-3-2-4-6-7;2*2-1-3/h2-6H,1H3;2*3H/p-2
InChIKeyRTTKINXPNAEAEZ-UHFFFAOYSA-L
MW208.31 g/mol
LogP2.02
Rot. Bonds

About toluene dithiocyanate

toluene dithiocyanate (PubChem CID 22015220) has the molecular formula C9H8N2S2-2 and a molecular weight of 208.31 g/mol. Its IUPAC name is toluene dithiocyanate.

Molecular Properties

Compound Nametoluene dithiocyanate
PubChem CID22015220
Molecular FormulaC9H8N2S2-2
Molecular Weight208.31 g/mol
Exact Mass208.01
IUPAC Nametoluene dithiocyanate
SMILESCc1ccccc1.N#C[S-].N#C[S-]
InChIInChI=1S/C7H8.2CHNS/c1-7-5-3-2-4-6-7;2*2-1-3/h2-6H,1H3;2*3H/p-2
InChIKeyRTTKINXPNAEAEZ-UHFFFAOYSA-L
XLogP2.02
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of toluene dithiocyanate?
The IUPAC name of toluene dithiocyanate (CID 22015220) is toluene dithiocyanate.
What is the SMILES notation for toluene dithiocyanate?
The canonical SMILES for toluene dithiocyanate is Cc1ccccc1.N#C[S-].N#C[S-].
What is the InChIKey of toluene dithiocyanate?
The InChIKey is RTTKINXPNAEAEZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H8.2CHNS/c1-7-5-3-2-4-6-7;2*2-1-3/h2-6H,1H3;2*3H/p-2.
What are the key properties of toluene dithiocyanate?
toluene dithiocyanate has a molecular weight of 208.31 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for toluene dithiocyanate is sourced from PubChem (CID 22015220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).