2-isothiocyanato-1,3-oxazole

C4H2N2OS — CID 23062290

IUPAC2-isothiocyanato-1,3-oxazole
SMILESS=C=Nc1ncco1
InChIInChI=1S/C4H2N2OS/c8-3-6-4-5-1-2-7-4/h1-2H
InChIKeyUIDKXYZFLLATAE-UHFFFAOYSA-N
MW126.14 g/mol
LogP1.41
Rot. Bonds1

About 2-isothiocyanato-1,3-oxazole

2-isothiocyanato-1,3-oxazole (PubChem CID 23062290) has the molecular formula C4H2N2OS and a molecular weight of 126.14 g/mol. Its IUPAC name is 2-isothiocyanato-1,3-oxazole.

Molecular Properties

Compound Name2-isothiocyanato-1,3-oxazole
PubChem CID23062290
Molecular FormulaC4H2N2OS
Molecular Weight126.14 g/mol
Exact Mass125.99
IUPAC Name2-isothiocyanato-1,3-oxazole
SMILESS=C=Nc1ncco1
InChIInChI=1S/C4H2N2OS/c8-3-6-4-5-1-2-7-4/h1-2H
InChIKeyUIDKXYZFLLATAE-UHFFFAOYSA-N
XLogP1.41
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.14
LogP ≤ 51.41
H-Bond Donors ≤ 50
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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Related Compounds

2-[2-(1,3-oxazol-2-yl)ethynyl]-1,3-oxazole
CID 90278010
3,5-dibromo-2-isothiocyanatopyridine
CID 119091432
2-(dichloromethyl)-1,3-oxazole
CID 53407610
3-isocyanato-2-isothiocyanatopyridine
CID 154120420
2-isothiocyanato-3-methoxypyridine
CID 119088384
2-(4-azidobutyl)-1,3-oxazole
CID 121437428
3-isothiocyanatofuran
CID 119088202
1,3-oxazol-2-yl(phosphanyl)methanethione
CID 174587164
carbon dioxide;2-ethynyl-1,3-oxazole
CID 159343815
6-isothiocyanato-5-methyl-1,3-benzoxazole
CID 119083474
(1R)-3-azido-1-(1,3-oxazol-2-yl)propan-1-ol
CID 90713372
2-(3,4-diisothiocyanato-2-pyridinyl)pyridin-3-amine
CID 175491628

Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanato-1,3-oxazole?
The IUPAC name of 2-isothiocyanato-1,3-oxazole (CID 23062290) is 2-isothiocyanato-1,3-oxazole.
What is the SMILES notation for 2-isothiocyanato-1,3-oxazole?
The canonical SMILES for 2-isothiocyanato-1,3-oxazole is S=C=Nc1ncco1.
What is the InChIKey of 2-isothiocyanato-1,3-oxazole?
The InChIKey is UIDKXYZFLLATAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N2OS/c8-3-6-4-5-1-2-7-4/h1-2H.
What are the key properties of 2-isothiocyanato-1,3-oxazole?
2-isothiocyanato-1,3-oxazole has a molecular weight of 126.14 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-1,3-oxazole is sourced from PubChem (CID 23062290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).