3-isothiocyanatofuran

C5H3NOS — CID 119088202

IUPAC3-isothiocyanatofuran
SMILESS=C=Nc1ccoc1
InChIInChI=1S/C5H3NOS/c8-4-6-5-1-2-7-3-5/h1-3H
InChIKeyXOVTUMOLAVINOL-UHFFFAOYSA-N
MW125.15 g/mol
LogP2.01
Rot. Bonds1

About 3-isothiocyanatofuran

3-isothiocyanatofuran (PubChem CID 119088202) has the molecular formula C5H3NOS and a molecular weight of 125.15 g/mol. Its IUPAC name is 3-isothiocyanatofuran.

Molecular Properties

Compound Name3-isothiocyanatofuran
PubChem CID119088202
Molecular FormulaC5H3NOS
Molecular Weight125.15 g/mol
Exact Mass124.99
IUPAC Name3-isothiocyanatofuran
SMILESS=C=Nc1ccoc1
InChIInChI=1S/C5H3NOS/c8-4-6-5-1-2-7-3-5/h1-3H
InChIKeyXOVTUMOLAVINOL-UHFFFAOYSA-N
XLogP2.01
TPSA25.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.15
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanatofuran?
The IUPAC name of 3-isothiocyanatofuran (CID 119088202) is 3-isothiocyanatofuran.
What is the SMILES notation for 3-isothiocyanatofuran?
The canonical SMILES for 3-isothiocyanatofuran is S=C=Nc1ccoc1.
What is the InChIKey of 3-isothiocyanatofuran?
The InChIKey is XOVTUMOLAVINOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3NOS/c8-4-6-5-1-2-7-3-5/h1-3H.
What are the key properties of 3-isothiocyanatofuran?
3-isothiocyanatofuran has a molecular weight of 125.15 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanatofuran is sourced from PubChem (CID 119088202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).