5-[(1R)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole;5-[(1S)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole

C12H14N6O2S2 — CID 157433376

IUPAC5-[(1R)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole;5-[(1S)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc([C@@H](C)N=C=S)n1.Cc1noc([C@H](C)N=C=S)n1
InChIInChI=1S/2C6H7N3OS/c2*1-4(7-3-11)6-8-5(2)9-10-6/h2*4H,1-2H3/t2*4-/m10/s1
InChIKeyBQUSCQXXCLNFMU-KRSQWWHXSA-N
MW338.42 g/mol
LogP3.08
Rot. Bonds4

About 5-[(1R)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole;5-[(1S)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole

5-[(1R)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole;5-[(1S)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 157433376) has the molecular formula C12H14N6O2S2 and a molecular weight of 338.42 g/mol. Its IUPAC name is 5-[(1R)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole;5-[(1S)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1R)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole;5-[(1S)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole
PubChem CID157433376
Molecular FormulaC12H14N6O2S2
Molecular Weight338.42 g/mol
Exact Mass338.06
IUPAC Name5-[(1R)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole;5-[(1S)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc([C@@H](C)N=C=S)n1.Cc1noc([C@H](C)N=C=S)n1
InChIInChI=1S/2C6H7N3OS/c2*1-4(7-3-11)6-8-5(2)9-10-6/h2*4H,1-2H3/t2*4-/m10/s1
InChIKeyBQUSCQXXCLNFMU-KRSQWWHXSA-N
XLogP3.08
TPSA102.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 5-[(1R)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole;5-[(1S)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(1R)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole;5-[(1S)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole (CID 157433376) is 5-[(1R)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole;5-[(1S)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1R)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole;5-[(1S)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1R)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole;5-[(1S)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole is Cc1noc([C@@H](C)N=C=S)n1.Cc1noc([C@H](C)N=C=S)n1.
What is the InChIKey of 5-[(1R)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole;5-[(1S)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is BQUSCQXXCLNFMU-KRSQWWHXSA-N. The full InChI is InChI=1S/2C6H7N3OS/c2*1-4(7-3-11)6-8-5(2)9-10-6/h2*4H,1-2H3/t2*4-/m10/s1.
What are the key properties of 5-[(1R)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole;5-[(1S)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole?
5-[(1R)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole;5-[(1S)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 338.42 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole;5-[(1S)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 157433376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).