1,3-dioxolan-2-yl thiocyanate

C4H5NO2S — CID 57101223

IUPAC1,3-dioxolan-2-yl thiocyanate
SMILESN#CSC1OCCO1
InChIInChI=1S/C4H5NO2S/c5-3-8-4-6-1-2-7-4/h4H,1-2H2
InChIKeyCWBQAYXIVPSUPK-UHFFFAOYSA-N
MW131.16 g/mol
LogP0.53
Rot. Bonds1

About 1,3-dioxolan-2-yl thiocyanate

1,3-dioxolan-2-yl thiocyanate (PubChem CID 57101223) has the molecular formula C4H5NO2S and a molecular weight of 131.16 g/mol. Its IUPAC name is 1,3-dioxolan-2-yl thiocyanate.

Molecular Properties

Compound Name1,3-dioxolan-2-yl thiocyanate
PubChem CID57101223
Molecular FormulaC4H5NO2S
Molecular Weight131.16 g/mol
Exact Mass131.00
IUPAC Name1,3-dioxolan-2-yl thiocyanate
SMILESN#CSC1OCCO1
InChIInChI=1S/C4H5NO2S/c5-3-8-4-6-1-2-7-4/h4H,1-2H2
InChIKeyCWBQAYXIVPSUPK-UHFFFAOYSA-N
XLogP0.53
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.16
LogP ≤ 50.53
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 1,3-dioxolan-2-yl thiocyanate?
The IUPAC name of 1,3-dioxolan-2-yl thiocyanate (CID 57101223) is 1,3-dioxolan-2-yl thiocyanate.
What is the SMILES notation for 1,3-dioxolan-2-yl thiocyanate?
The canonical SMILES for 1,3-dioxolan-2-yl thiocyanate is N#CSC1OCCO1.
What is the InChIKey of 1,3-dioxolan-2-yl thiocyanate?
The InChIKey is CWBQAYXIVPSUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2S/c5-3-8-4-6-1-2-7-4/h4H,1-2H2.
What are the key properties of 1,3-dioxolan-2-yl thiocyanate?
1,3-dioxolan-2-yl thiocyanate has a molecular weight of 131.16 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolan-2-yl thiocyanate is sourced from PubChem (CID 57101223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).