(2R)-2-(isothiocyanatomethyl)oxetane

C5H7NOS — CID 139548465

IUPAC(2R)-2-(isothiocyanatomethyl)oxetane
SMILESS=C=NC[C@H]1CCO1
InChIInChI=1S/C5H7NOS/c8-4-6-3-5-1-2-7-5/h5H,1-3H2/t5-/m1/s1
InChIKeyRYBBOORQPPODFN-RXMQYKEDSA-N
MW129.18 g/mol
LogP0.88
Rot. Bonds2

About (2R)-2-(isothiocyanatomethyl)oxetane

(2R)-2-(isothiocyanatomethyl)oxetane (PubChem CID 139548465) has the molecular formula C5H7NOS and a molecular weight of 129.18 g/mol. Its IUPAC name is (2R)-2-(isothiocyanatomethyl)oxetane.

Molecular Properties

Compound Name(2R)-2-(isothiocyanatomethyl)oxetane
PubChem CID139548465
Molecular FormulaC5H7NOS
Molecular Weight129.18 g/mol
Exact Mass129.02
IUPAC Name(2R)-2-(isothiocyanatomethyl)oxetane
SMILESS=C=NC[C@H]1CCO1
InChIInChI=1S/C5H7NOS/c8-4-6-3-5-1-2-7-5/h5H,1-3H2/t5-/m1/s1
InChIKeyRYBBOORQPPODFN-RXMQYKEDSA-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

2-(isothiocyanatomethyl)oxetane
CID 139532119
(5S)-5-(isothiocyanatomethyl)-2,2-dimethyloxolane
CID 134535251
4-(isothiocyanatomethyl)thiane
CID 83670023
N'-(oxan-2-ylmethyl)cyclopentanecarboximidamide
CID 63177022
2-(oxetan-2-yl)acetaldehyde
CID 53346577
2-[(2S)-oxetan-2-yl]acetaldehyde
CID 124631667
2-(hydroperoxymethyl)oxetane
CID 118198175
2-[9-[11-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane
CID 66589278
1-(oxetan-2-yl)propan-2-amine
CID 84647721
2-(methylperoxymethyl)oxetane
CID 150558486
7-(hydroxymethyl)oxepan-4-ol
CID 123972683
N-(oxetan-2-ylmethyl)ethanamine
CID 89405664

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(isothiocyanatomethyl)oxetane?
The IUPAC name of (2R)-2-(isothiocyanatomethyl)oxetane (CID 139548465) is (2R)-2-(isothiocyanatomethyl)oxetane.
What is the SMILES notation for (2R)-2-(isothiocyanatomethyl)oxetane?
The canonical SMILES for (2R)-2-(isothiocyanatomethyl)oxetane is S=C=NC[C@H]1CCO1.
What is the InChIKey of (2R)-2-(isothiocyanatomethyl)oxetane?
The InChIKey is RYBBOORQPPODFN-RXMQYKEDSA-N. The full InChI is InChI=1S/C5H7NOS/c8-4-6-3-5-1-2-7-5/h5H,1-3H2/t5-/m1/s1.
What are the key properties of (2R)-2-(isothiocyanatomethyl)oxetane?
(2R)-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 (2R)-2-(isothiocyanatomethyl)oxetane is sourced from PubChem (CID 139548465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).