(2R,3S)-3-isothiocyanatooxolane-2-carboxamide

C6H8N2O2S — CID 167720025

IUPAC(2R,3S)-3-isothiocyanatooxolane-2-carboxamide
SMILESNC(=O)[C@@H]1OCC[C@@H]1N=C=S
InChIInChI=1S/C6H8N2O2S/c7-6(9)5-4(8-3-11)1-2-10-5/h4-5H,1-2H2,(H2,7,9)/t4-,5+/m0/s1
InChIKeyPUTXRBXDOULGFY-CRCLSJGQSA-N
MW172.21 g/mol
LogP-0.27
Rot. Bonds2

About (2R,3S)-3-isothiocyanatooxolane-2-carboxamide

(2R,3S)-3-isothiocyanatooxolane-2-carboxamide (PubChem CID 167720025) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is (2R,3S)-3-isothiocyanatooxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-3-isothiocyanatooxolane-2-carboxamide
PubChem CID167720025
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name(2R,3S)-3-isothiocyanatooxolane-2-carboxamide
SMILESNC(=O)[C@@H]1OCC[C@@H]1N=C=S
InChIInChI=1S/C6H8N2O2S/c7-6(9)5-4(8-3-11)1-2-10-5/h4-5H,1-2H2,(H2,7,9)/t4-,5+/m0/s1
InChIKeyPUTXRBXDOULGFY-CRCLSJGQSA-N
XLogP-0.27
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2R,3S)-3-isothiocyanatooxolane-2-carboxamide?
The IUPAC name of (2R,3S)-3-isothiocyanatooxolane-2-carboxamide (CID 167720025) is (2R,3S)-3-isothiocyanatooxolane-2-carboxamide.
What is the SMILES notation for (2R,3S)-3-isothiocyanatooxolane-2-carboxamide?
The canonical SMILES for (2R,3S)-3-isothiocyanatooxolane-2-carboxamide is NC(=O)[C@@H]1OCC[C@@H]1N=C=S.
What is the InChIKey of (2R,3S)-3-isothiocyanatooxolane-2-carboxamide?
The InChIKey is PUTXRBXDOULGFY-CRCLSJGQSA-N. The full InChI is InChI=1S/C6H8N2O2S/c7-6(9)5-4(8-3-11)1-2-10-5/h4-5H,1-2H2,(H2,7,9)/t4-,5+/m0/s1.
What are the key properties of (2R,3S)-3-isothiocyanatooxolane-2-carboxamide?
(2R,3S)-3-isothiocyanatooxolane-2-carboxamide has a molecular weight of 172.21 g/mol, XLogP of -0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-isothiocyanatooxolane-2-carboxamide is sourced from PubChem (CID 167720025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).