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

C9H14ClN3O3S — CID 106956784

IUPAC5-(1-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine
SMILESCC(Cl)c1nnc(N(C)C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C9H14ClN3O3S/c1-6(10)8-11-12-9(16-8)13(2)7-3-4-17(14,15)5-7/h6-7H,3-5H2,1-2H3
InChIKeyWXXRXAUCJIORPL-UHFFFAOYSA-N
MW279.75 g/mol
LogP0.99
Rot. Bonds3

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

5-(1-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine (PubChem CID 106956784) has the molecular formula C9H14ClN3O3S and a molecular weight of 279.75 g/mol. Its IUPAC name is 5-(1-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(1-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine
PubChem CID106956784
Molecular FormulaC9H14ClN3O3S
Molecular Weight279.75 g/mol
Exact Mass279.04
IUPAC Name5-(1-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine
SMILESCC(Cl)c1nnc(N(C)C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C9H14ClN3O3S/c1-6(10)8-11-12-9(16-8)13(2)7-3-4-17(14,15)5-7/h6-7H,3-5H2,1-2H3
InChIKeyWXXRXAUCJIORPL-UHFFFAOYSA-N
XLogP0.99
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 50.99
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-(1-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(1-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine (CID 106956784) is 5-(1-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(1-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(1-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine is CC(Cl)c1nnc(N(C)C2CCS(=O)(=O)C2)o1.
What is the InChIKey of 5-(1-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine?
The InChIKey is WXXRXAUCJIORPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O3S/c1-6(10)8-11-12-9(16-8)13(2)7-3-4-17(14,15)5-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 5-(1-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine?
5-(1-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 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106956784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).