5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine

C8H12ClN3O3S — CID 106956783

IUPAC5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine
SMILESCN(c1nnc(CCl)o1)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H12ClN3O3S/c1-12(6-2-3-16(13,14)5-6)8-11-10-7(4-9)15-8/h6H,2-5H2,1H3
InChIKeyXKTKLOCJFHBPOZ-UHFFFAOYSA-N
MW265.72 g/mol
LogP0.43
Rot. Bonds3

About 5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine

5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine (PubChem CID 106956783) has the molecular formula C8H12ClN3O3S and a molecular weight of 265.72 g/mol. Its IUPAC name is 5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine
PubChem CID106956783
Molecular FormulaC8H12ClN3O3S
Molecular Weight265.72 g/mol
Exact Mass265.03
IUPAC Name5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine
SMILESCN(c1nnc(CCl)o1)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H12ClN3O3S/c1-12(6-2-3-16(13,14)5-6)8-11-10-7(4-9)15-8/h6H,2-5H2,1H3
InChIKeyXKTKLOCJFHBPOZ-UHFFFAOYSA-N
XLogP0.43
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine (CID 106956783) is 5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine is CN(c1nnc(CCl)o1)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine?
The InChIKey is XKTKLOCJFHBPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O3S/c1-12(6-2-3-16(13,14)5-6)8-11-10-7(4-9)15-8/h6H,2-5H2,1H3.
What are the key properties of 5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine?
5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine has a molecular weight of 265.72 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106956783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).