2-(isothiocyanatomethyl)oxetane

C5H7NOS — CID 139532119

IUPAC2-(isothiocyanatomethyl)oxetane
SMILESS=C=NCC1CCO1
InChIInChI=1S/C5H7NOS/c8-4-6-3-5-1-2-7-5/h5H,1-3H2
InChIKeyRYBBOORQPPODFN-UHFFFAOYSA-N
MW129.18 g/mol
LogP0.88
Rot. Bonds2

About 2-(isothiocyanatomethyl)oxetane

2-(isothiocyanatomethyl)oxetane (PubChem CID 139532119) has the molecular formula C5H7NOS and a molecular weight of 129.18 g/mol. Its IUPAC name is 2-(isothiocyanatomethyl)oxetane.

Molecular Properties

Compound Name2-(isothiocyanatomethyl)oxetane
PubChem CID139532119
Molecular FormulaC5H7NOS
Molecular Weight129.18 g/mol
Exact Mass129.02
IUPAC Name2-(isothiocyanatomethyl)oxetane
SMILESS=C=NCC1CCO1
InChIInChI=1S/C5H7NOS/c8-4-6-3-5-1-2-7-5/h5H,1-3H2
InChIKeyRYBBOORQPPODFN-UHFFFAOYSA-N
XLogP0.88
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.18
LogP ≤ 50.88
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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Related Compounds

(2S)-2-(isothiocyanatomethyl)oxetane
CID 139532218
(2R)-2-(isothiocyanatomethyl)oxetane
CID 139548465
N-[[(2S)-oxetan-2-yl]methyl]methanimine
CID 174045776

Frequently Asked Questions

What is the IUPAC name of 2-(isothiocyanatomethyl)oxetane?
The IUPAC name of 2-(isothiocyanatomethyl)oxetane (CID 139532119) is 2-(isothiocyanatomethyl)oxetane.
What is the SMILES notation for 2-(isothiocyanatomethyl)oxetane?
The canonical SMILES for 2-(isothiocyanatomethyl)oxetane is S=C=NCC1CCO1.
What is the InChIKey of 2-(isothiocyanatomethyl)oxetane?
The InChIKey is RYBBOORQPPODFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NOS/c8-4-6-3-5-1-2-7-5/h5H,1-3H2.
What are the key properties of 2-(isothiocyanatomethyl)oxetane?
2-(isothiocyanatomethyl)oxetane has a molecular weight of 129.18 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isothiocyanatomethyl)oxetane is sourced from PubChem (CID 139532119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).