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

C8H12ClN3OS — CID 106956609

IUPAC5-(chloromethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine
SMILESCN(c1nnc(CCl)o1)C1CCSC1
InChIInChI=1S/C8H12ClN3OS/c1-12(6-2-3-14-5-6)8-11-10-7(4-9)13-8/h6H,2-5H2,1H3
InChIKeyQZYWFRAANXFOBG-UHFFFAOYSA-N
MW233.72 g/mol
LogP1.75
Rot. Bonds3

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

5-(chloromethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 106956609) has the molecular formula C8H12ClN3OS and a molecular weight of 233.72 g/mol. Its IUPAC name is 5-(chloromethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(chloromethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine
PubChem CID106956609
Molecular FormulaC8H12ClN3OS
Molecular Weight233.72 g/mol
Exact Mass233.04
IUPAC Name5-(chloromethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine
SMILESCN(c1nnc(CCl)o1)C1CCSC1
InChIInChI=1S/C8H12ClN3OS/c1-12(6-2-3-14-5-6)8-11-10-7(4-9)13-8/h6H,2-5H2,1H3
InChIKeyQZYWFRAANXFOBG-UHFFFAOYSA-N
XLogP1.75
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-5-(chloromethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 106956582
5-(1-chloroethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine
CID 106956610
5-(2-chloroethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine
CID 106956611
5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 106956783
5-(1-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 106956784
5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 106956785
2-(Chloromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole
CID 106957413
2-(1-Chloroethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole
CID 106957414
2-(Chloromethyl)-5-(3-methylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106957801
2-(1-Chloroethyl)-5-(3-methylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106957802
2-(2-Chloroethyl)-5-(3-methylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106957803
2-(Chloromethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106957830

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(chloromethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine (CID 106956609) is 5-(chloromethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(chloromethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(chloromethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine is CN(c1nnc(CCl)o1)C1CCSC1.
What is the InChIKey of 5-(chloromethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is QZYWFRAANXFOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3OS/c1-12(6-2-3-14-5-6)8-11-10-7(4-9)13-8/h6H,2-5H2,1H3.
What are the key properties of 5-(chloromethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine?
5-(chloromethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 233.72 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106956609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).