[(E)-4-thiocyanatobut-1-enyl] thiocyanate

C6H6N2S2 — CID 87909042

IUPAC[(E)-4-thiocyanatobut-1-enyl] thiocyanate
SMILESN#CS/C=C/CCSC#N
InChIInChI=1S/C6H6N2S2/c7-5-9-3-1-2-4-10-6-8/h1,3H,2,4H2/b3-1+
InChIKeySWFVLILLLKZBCY-HNQUOIGGSA-N
MW170.26 g/mol
LogP2.32
Rot. Bonds4

About [(E)-4-thiocyanatobut-1-enyl] thiocyanate

[(E)-4-thiocyanatobut-1-enyl] thiocyanate (PubChem CID 87909042) has the molecular formula C6H6N2S2 and a molecular weight of 170.26 g/mol. Its IUPAC name is [(E)-4-thiocyanatobut-1-enyl] thiocyanate.

Molecular Properties

Compound Name[(E)-4-thiocyanatobut-1-enyl] thiocyanate
PubChem CID87909042
Molecular FormulaC6H6N2S2
Molecular Weight170.26 g/mol
Exact Mass170.00
IUPAC Name[(E)-4-thiocyanatobut-1-enyl] thiocyanate
SMILESN#CS/C=C/CCSC#N
InChIInChI=1S/C6H6N2S2/c7-5-9-3-1-2-4-10-6-8/h1,3H,2,4H2/b3-1+
InChIKeySWFVLILLLKZBCY-HNQUOIGGSA-N
XLogP2.32
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-thiocyanatobut-1-enyl] thiocyanate?
The IUPAC name of [(E)-4-thiocyanatobut-1-enyl] thiocyanate (CID 87909042) is [(E)-4-thiocyanatobut-1-enyl] thiocyanate.
What is the SMILES notation for [(E)-4-thiocyanatobut-1-enyl] thiocyanate?
The canonical SMILES for [(E)-4-thiocyanatobut-1-enyl] thiocyanate is N#CS/C=C/CCSC#N.
What is the InChIKey of [(E)-4-thiocyanatobut-1-enyl] thiocyanate?
The InChIKey is SWFVLILLLKZBCY-HNQUOIGGSA-N. The full InChI is InChI=1S/C6H6N2S2/c7-5-9-3-1-2-4-10-6-8/h1,3H,2,4H2/b3-1+.
What are the key properties of [(E)-4-thiocyanatobut-1-enyl] thiocyanate?
[(E)-4-thiocyanatobut-1-enyl] thiocyanate has a molecular weight of 170.26 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-thiocyanatobut-1-enyl] thiocyanate is sourced from PubChem (CID 87909042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).