2-(1-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole

C10H16ClN3OS — CID 106957831

IUPAC2-(1-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole
SMILESCC1CN(c2nnc(C(C)Cl)o2)CC(C)S1
InChIInChI=1S/C10H16ClN3OS/c1-6-4-14(5-7(2)16-6)10-13-12-9(15-10)8(3)11/h6-8H,4-5H2,1-3H3
InChIKeyZDJAUIRKWFONAQ-UHFFFAOYSA-N
MW261.78 g/mol
LogP2.70
Rot. Bonds2

About 2-(1-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole

2-(1-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole (PubChem CID 106957831) has the molecular formula C10H16ClN3OS and a molecular weight of 261.78 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole
PubChem CID106957831
Molecular FormulaC10H16ClN3OS
Molecular Weight261.78 g/mol
Exact Mass261.07
IUPAC Name2-(1-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole
SMILESCC1CN(c2nnc(C(C)Cl)o2)CC(C)S1
InChIInChI=1S/C10H16ClN3OS/c1-6-4-14(5-7(2)16-6)10-13-12-9(15-10)8(3)11/h6-8H,4-5H2,1-3H3
InChIKeyZDJAUIRKWFONAQ-UHFFFAOYSA-N
XLogP2.70
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.78
LogP ≤ 52.70
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

5-(1-chloroethyl)-N-(2-thiomorpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine
CID 106327726
2-(1-Chloroethyl)-5-piperidin-1-yl-1,3,4-oxadiazole
CID 106956357
5-(1-chloroethyl)-N,N-dipropyl-1,3,4-oxadiazol-2-amine
CID 106956363
5-(1-chloroethyl)-N-ethyl-N-propyl-1,3,4-oxadiazol-2-amine
CID 106956586
5-(chloromethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine
CID 106956609
5-(1-chloroethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine
CID 106956610
4-[5-(1-Chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide
CID 106956745
4-[5-(2-Chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide
CID 106956746
4-[5-(Chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide
CID 106957013
4-[5-(1-Chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide
CID 106957014
4-[5-(2-Chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide
CID 106957015
2-(Chloromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole
CID 106957413

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole (CID 106957831) is 2-(1-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole is CC1CN(c2nnc(C(C)Cl)o2)CC(C)S1.
What is the InChIKey of 2-(1-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole?
The InChIKey is ZDJAUIRKWFONAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3OS/c1-6-4-14(5-7(2)16-6)10-13-12-9(15-10)8(3)11/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole?
2-(1-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole has a molecular weight of 261.78 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 106957831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).