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

C9H14ClN3O3S — CID 106956785

IUPAC5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine
SMILESCN(c1nnc(CCCl)o1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H14ClN3O3S/c1-13(7-3-5-17(14,15)6-7)9-12-11-8(16-9)2-4-10/h7H,2-6H2,1H3
InChIKeySVZKCGTYBKQDEI-UHFFFAOYSA-N
MW279.75 g/mol
LogP0.47
Rot. Bonds4

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

5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine (PubChem CID 106956785) has the molecular formula C9H14ClN3O3S and a molecular weight of 279.75 g/mol. Its IUPAC name is 5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine
PubChem CID106956785
Molecular FormulaC9H14ClN3O3S
Molecular Weight279.75 g/mol
Exact Mass279.04
IUPAC Name5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine
SMILESCN(c1nnc(CCCl)o1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H14ClN3O3S/c1-13(7-3-5-17(14,15)6-7)9-12-11-8(16-9)2-4-10/h7H,2-6H2,1H3
InChIKeySVZKCGTYBKQDEI-UHFFFAOYSA-N
XLogP0.47
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine (CID 106956785) is 5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine is CN(c1nnc(CCCl)o1)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine?
The InChIKey is SVZKCGTYBKQDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O3S/c1-13(7-3-5-17(14,15)6-7)9-12-11-8(16-9)2-4-10/h7H,2-6H2,1H3.
What are the key properties of 5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine?
5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine has a molecular weight of 279.75 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106956785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).