1-thiocyanatopropan-2-yl thiocyanate

C5H6N2S2 — CID 119096127

IUPAC1-thiocyanatopropan-2-yl thiocyanate
SMILESCC(CSC#N)SC#N
InChIInChI=1S/C5H6N2S2/c1-5(9-4-7)2-8-3-6/h5H,2H2,1H3
InChIKeyOVVXDNOPDDLMCZ-UHFFFAOYSA-N
MW158.25 g/mol
LogP1.80
Rot. Bonds3

About 1-thiocyanatopropan-2-yl thiocyanate

1-thiocyanatopropan-2-yl thiocyanate (PubChem CID 119096127) has the molecular formula C5H6N2S2 and a molecular weight of 158.25 g/mol. Its IUPAC name is 1-thiocyanatopropan-2-yl thiocyanate.

Molecular Properties

Compound Name1-thiocyanatopropan-2-yl thiocyanate
PubChem CID119096127
Molecular FormulaC5H6N2S2
Molecular Weight158.25 g/mol
Exact Mass158.00
IUPAC Name1-thiocyanatopropan-2-yl thiocyanate
SMILESCC(CSC#N)SC#N
InChIInChI=1S/C5H6N2S2/c1-5(9-4-7)2-8-3-6/h5H,2H2,1H3
InChIKeyOVVXDNOPDDLMCZ-UHFFFAOYSA-N
XLogP1.80
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-thiocyanatopropan-2-yl thiocyanate?
The IUPAC name of 1-thiocyanatopropan-2-yl thiocyanate (CID 119096127) is 1-thiocyanatopropan-2-yl thiocyanate.
What is the SMILES notation for 1-thiocyanatopropan-2-yl thiocyanate?
The canonical SMILES for 1-thiocyanatopropan-2-yl thiocyanate is CC(CSC#N)SC#N.
What is the InChIKey of 1-thiocyanatopropan-2-yl thiocyanate?
The InChIKey is OVVXDNOPDDLMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2S2/c1-5(9-4-7)2-8-3-6/h5H,2H2,1H3.
What are the key properties of 1-thiocyanatopropan-2-yl thiocyanate?
1-thiocyanatopropan-2-yl thiocyanate has a molecular weight of 158.25 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiocyanatopropan-2-yl thiocyanate is sourced from PubChem (CID 119096127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).