2-thiocyanatopropan-2-yl thiocyanate

C5H6N2S2 — CID 19049770

IUPAC2-thiocyanatopropan-2-yl thiocyanate
SMILESCC(C)(SC#N)SC#N
InChIInChI=1S/C5H6N2S2/c1-5(2,8-3-6)9-4-7/h1-2H3
InChIKeyDINZIAMFOYALOO-UHFFFAOYSA-N
MW158.25 g/mol
LogP2.15
Rot. Bonds2

About 2-thiocyanatopropan-2-yl thiocyanate

2-thiocyanatopropan-2-yl thiocyanate (PubChem CID 19049770) has the molecular formula C5H6N2S2 and a molecular weight of 158.25 g/mol. Its IUPAC name is 2-thiocyanatopropan-2-yl thiocyanate.

Molecular Properties

Compound Name2-thiocyanatopropan-2-yl thiocyanate
PubChem CID19049770
Molecular FormulaC5H6N2S2
Molecular Weight158.25 g/mol
Exact Mass158.00
IUPAC Name2-thiocyanatopropan-2-yl thiocyanate
SMILESCC(C)(SC#N)SC#N
InChIInChI=1S/C5H6N2S2/c1-5(2,8-3-6)9-4-7/h1-2H3
InChIKeyDINZIAMFOYALOO-UHFFFAOYSA-N
XLogP2.15
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Dithiocyanato ethane
CID 21924329
3-Dithiocyanatopropane
CID 130442448
(4-Fluoro-2-thiocyanatobutan-2-yl) thiocyanate
CID 141263763
[Ethylsulfanyl(thiocyanato)methyl] thiocyanate
CID 134890857
1,1-Dithiocyanatopropyl thiocyanate
CID 172822493

Frequently Asked Questions

What is the IUPAC name of 2-thiocyanatopropan-2-yl thiocyanate?
The IUPAC name of 2-thiocyanatopropan-2-yl thiocyanate (CID 19049770) is 2-thiocyanatopropan-2-yl thiocyanate.
What is the SMILES notation for 2-thiocyanatopropan-2-yl thiocyanate?
The canonical SMILES for 2-thiocyanatopropan-2-yl thiocyanate is CC(C)(SC#N)SC#N.
What is the InChIKey of 2-thiocyanatopropan-2-yl thiocyanate?
The InChIKey is DINZIAMFOYALOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2S2/c1-5(2,8-3-6)9-4-7/h1-2H3.
What are the key properties of 2-thiocyanatopropan-2-yl thiocyanate?
2-thiocyanatopropan-2-yl thiocyanate has a molecular weight of 158.25 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiocyanatopropan-2-yl thiocyanate is sourced from PubChem (CID 19049770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).