(1-chloro-2-cyanopropan-2-yl) thiocyanate

C5H5ClN2S — CID 55303581

IUPAC(1-chloro-2-cyanopropan-2-yl) thiocyanate
SMILESCC(C#N)(CCl)SC#N
InChIInChI=1S/C5H5ClN2S/c1-5(2-6,3-7)9-4-8/h2H2,1H3
InChIKeyVCXMTPPFOMBDFY-UHFFFAOYSA-N
MW160.63 g/mol
LogP1.72
Rot. Bonds2

About (1-chloro-2-cyanopropan-2-yl) thiocyanate

(1-chloro-2-cyanopropan-2-yl) thiocyanate (PubChem CID 55303581) has the molecular formula C5H5ClN2S and a molecular weight of 160.63 g/mol. Its IUPAC name is (1-chloro-2-cyanopropan-2-yl) thiocyanate.

Molecular Properties

Compound Name(1-chloro-2-cyanopropan-2-yl) thiocyanate
PubChem CID55303581
Molecular FormulaC5H5ClN2S
Molecular Weight160.63 g/mol
Exact Mass159.99
IUPAC Name(1-chloro-2-cyanopropan-2-yl) thiocyanate
SMILESCC(C#N)(CCl)SC#N
InChIInChI=1S/C5H5ClN2S/c1-5(2-6,3-7)9-4-8/h2H2,1H3
InChIKeyVCXMTPPFOMBDFY-UHFFFAOYSA-N
XLogP1.72
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.63
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-cyanopropan-2-yl) thiocyanate?
The IUPAC name of (1-chloro-2-cyanopropan-2-yl) thiocyanate (CID 55303581) is (1-chloro-2-cyanopropan-2-yl) thiocyanate.
What is the SMILES notation for (1-chloro-2-cyanopropan-2-yl) thiocyanate?
The canonical SMILES for (1-chloro-2-cyanopropan-2-yl) thiocyanate is CC(C#N)(CCl)SC#N.
What is the InChIKey of (1-chloro-2-cyanopropan-2-yl) thiocyanate?
The InChIKey is VCXMTPPFOMBDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2S/c1-5(2-6,3-7)9-4-8/h2H2,1H3.
What are the key properties of (1-chloro-2-cyanopropan-2-yl) thiocyanate?
(1-chloro-2-cyanopropan-2-yl) thiocyanate has a molecular weight of 160.63 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-cyanopropan-2-yl) thiocyanate is sourced from PubChem (CID 55303581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).