(4-fluoro-2-thiocyanatobutan-2-yl) thiocyanate

C6H7FN2S2 — CID 141263763

IUPAC(4-fluoro-2-thiocyanatobutan-2-yl) thiocyanate
SMILESCC(CCF)(SC#N)SC#N
InChIInChI=1S/C6H7FN2S2/c1-6(2-3-7,10-4-8)11-5-9/h2-3H2,1H3
InChIKeyPWVQHUCYELRZSY-UHFFFAOYSA-N
MW190.27 g/mol
LogP2.49
Rot. Bonds4

About (4-fluoro-2-thiocyanatobutan-2-yl) thiocyanate

(4-fluoro-2-thiocyanatobutan-2-yl) thiocyanate (PubChem CID 141263763) has the molecular formula C6H7FN2S2 and a molecular weight of 190.27 g/mol. Its IUPAC name is (4-fluoro-2-thiocyanatobutan-2-yl) thiocyanate.

Molecular Properties

Compound Name(4-fluoro-2-thiocyanatobutan-2-yl) thiocyanate
PubChem CID141263763
Molecular FormulaC6H7FN2S2
Molecular Weight190.27 g/mol
Exact Mass190.00
IUPAC Name(4-fluoro-2-thiocyanatobutan-2-yl) thiocyanate
SMILESCC(CCF)(SC#N)SC#N
InChIInChI=1S/C6H7FN2S2/c1-6(2-3-7,10-4-8)11-5-9/h2-3H2,1H3
InChIKeyPWVQHUCYELRZSY-UHFFFAOYSA-N
XLogP2.49
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 52.49
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

2-Thiocyanatopropan-2-yl thiocyanate
CID 19049770
1,1-Dithiocyanatopropyl thiocyanate
CID 172822493

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-thiocyanatobutan-2-yl) thiocyanate?
The IUPAC name of (4-fluoro-2-thiocyanatobutan-2-yl) thiocyanate (CID 141263763) is (4-fluoro-2-thiocyanatobutan-2-yl) thiocyanate.
What is the SMILES notation for (4-fluoro-2-thiocyanatobutan-2-yl) thiocyanate?
The canonical SMILES for (4-fluoro-2-thiocyanatobutan-2-yl) thiocyanate is CC(CCF)(SC#N)SC#N.
What is the InChIKey of (4-fluoro-2-thiocyanatobutan-2-yl) thiocyanate?
The InChIKey is PWVQHUCYELRZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FN2S2/c1-6(2-3-7,10-4-8)11-5-9/h2-3H2,1H3.
What are the key properties of (4-fluoro-2-thiocyanatobutan-2-yl) thiocyanate?
(4-fluoro-2-thiocyanatobutan-2-yl) thiocyanate has a molecular weight of 190.27 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-thiocyanatobutan-2-yl) thiocyanate is sourced from PubChem (CID 141263763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).