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

C9H14ClN3OS — CID 106956611

IUPAC5-(2-chloroethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine
SMILESCN(c1nnc(CCCl)o1)C1CCSC1
InChIInChI=1S/C9H14ClN3OS/c1-13(7-3-5-15-6-7)9-12-11-8(14-9)2-4-10/h7H,2-6H2,1H3
InChIKeyPWZRYSZPLWRQHH-UHFFFAOYSA-N
MW247.75 g/mol
LogP1.79
Rot. Bonds4

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

5-(2-chloroethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 106956611) has the molecular formula C9H14ClN3OS and a molecular weight of 247.75 g/mol. Its IUPAC name is 5-(2-chloroethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(2-chloroethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine
PubChem CID106956611
Molecular FormulaC9H14ClN3OS
Molecular Weight247.75 g/mol
Exact Mass247.05
IUPAC Name5-(2-chloroethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine
SMILESCN(c1nnc(CCCl)o1)C1CCSC1
InChIInChI=1S/C9H14ClN3OS/c1-13(7-3-5-15-6-7)9-12-11-8(14-9)2-4-10/h7H,2-6H2,1H3
InChIKeyPWZRYSZPLWRQHH-UHFFFAOYSA-N
XLogP1.79
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-chloroethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(2-chloroethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine (CID 106956611) is 5-(2-chloroethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(2-chloroethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(2-chloroethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine is CN(c1nnc(CCCl)o1)C1CCSC1.
What is the InChIKey of 5-(2-chloroethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is PWZRYSZPLWRQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3OS/c1-13(7-3-5-15-6-7)9-12-11-8(14-9)2-4-10/h7H,2-6H2,1H3.
What are the key properties of 5-(2-chloroethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine?
5-(2-chloroethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 247.75 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106956611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).