1,1-dithiocyanatopropyl thiocyanate

C6H5N3S3 — CID 172822493

IUPAC1,1-dithiocyanatopropyl thiocyanate
SMILESCCC(SC#N)(SC#N)SC#N
InChIInChI=1S/C6H5N3S3/c1-2-6(10-3-7,11-4-8)12-5-9/h2H2,1H3
InChIKeyUKIKNLGJBZPJSP-UHFFFAOYSA-N
MW215.33 g/mol
LogP2.69
Rot. Bonds4

About 1,1-dithiocyanatopropyl thiocyanate

1,1-dithiocyanatopropyl thiocyanate (PubChem CID 172822493) has the molecular formula C6H5N3S3 and a molecular weight of 215.33 g/mol. Its IUPAC name is 1,1-dithiocyanatopropyl thiocyanate.

Molecular Properties

Compound Name1,1-dithiocyanatopropyl thiocyanate
PubChem CID172822493
Molecular FormulaC6H5N3S3
Molecular Weight215.33 g/mol
Exact Mass214.96
IUPAC Name1,1-dithiocyanatopropyl thiocyanate
SMILESCCC(SC#N)(SC#N)SC#N
InChIInChI=1S/C6H5N3S3/c1-2-6(10-3-7,11-4-8)12-5-9/h2H2,1H3
InChIKeyUKIKNLGJBZPJSP-UHFFFAOYSA-N
XLogP2.69
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-Dithiocyanatopropane
CID 130442448
(4-Fluoro-2-thiocyanatobutan-2-yl) thiocyanate
CID 141263763
2-Thiocyanatopropan-2-yl thiocyanate
CID 19049770
1-Thiocyanatobutyl thiocyanate
CID 88013787
1-Thiocyanatopropan-2-yl thiocyanate
CID 119096127
(1-Thiocyanatocyclopropyl) thiocyanate
CID 130442431

Frequently Asked Questions

What is the IUPAC name of 1,1-dithiocyanatopropyl thiocyanate?
The IUPAC name of 1,1-dithiocyanatopropyl thiocyanate (CID 172822493) is 1,1-dithiocyanatopropyl thiocyanate.
What is the SMILES notation for 1,1-dithiocyanatopropyl thiocyanate?
The canonical SMILES for 1,1-dithiocyanatopropyl thiocyanate is CCC(SC#N)(SC#N)SC#N.
What is the InChIKey of 1,1-dithiocyanatopropyl thiocyanate?
The InChIKey is UKIKNLGJBZPJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3S3/c1-2-6(10-3-7,11-4-8)12-5-9/h2H2,1H3.
What are the key properties of 1,1-dithiocyanatopropyl thiocyanate?
1,1-dithiocyanatopropyl thiocyanate has a molecular weight of 215.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dithiocyanatopropyl thiocyanate is sourced from PubChem (CID 172822493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).