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

C10H16ClN3OS — CID 106958625

IUPAC2-(1-chloroethyl)-5-(2,3-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole
SMILESCC(Cl)c1nnc(N2CCSC(C)C2C)o1
InChIInChI=1S/C10H16ClN3OS/c1-6(11)9-12-13-10(15-9)14-4-5-16-8(3)7(14)2/h6-8H,4-5H2,1-3H3
InChIKeyDJZVHGIGAANUGE-UHFFFAOYSA-N
MW261.78 g/mol
LogP2.70
Rot. Bonds2

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

2-(1-chloroethyl)-5-(2,3-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole (PubChem CID 106958625) has the molecular formula C10H16ClN3OS and a molecular weight of 261.78 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-(2,3-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-(2,3-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole
PubChem CID106958625
Molecular FormulaC10H16ClN3OS
Molecular Weight261.78 g/mol
Exact Mass261.07
IUPAC Name2-(1-chloroethyl)-5-(2,3-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole
SMILESCC(Cl)c1nnc(N2CCSC(C)C2C)o1
InChIInChI=1S/C10H16ClN3OS/c1-6(11)9-12-13-10(15-9)14-4-5-16-8(3)7(14)2/h6-8H,4-5H2,1-3H3
InChIKeyDJZVHGIGAANUGE-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

2-(2-chloroethyl)-5-(2,3-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106958626
1-[5-(2,3-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 106965066
2-(1-chloroethyl)-5-piperidin-1-yl-1,3,4-oxadiazole
CID 106956357
2-(1-chloroethyl)-5-(2-ethylazepan-1-yl)-1,3,4-oxadiazole
CID 106958564
4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-5-ethyl-2-methylmorpholine
CID 106957312
2-(4-tert-butylpiperidin-1-yl)-5-(1-chloroethyl)-1,3,4-oxadiazole
CID 106957511
4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylmorpholine
CID 106957235
[1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]methanol
CID 106958853
(1S)-1-[4-(2,3-dimethylthiomorpholin-4-yl)phenyl]ethanol
CID 104874578
5-bromo-4-(2,3-dimethylthiomorpholin-4-yl)pyridin-3-amine
CID 103518532
1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-4-methylazepan-4-ol
CID 107409278
1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-5-one
CID 106957655

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-(2,3-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-chloroethyl)-5-(2,3-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole (CID 106958625) is 2-(1-chloroethyl)-5-(2,3-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-(2,3-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-chloroethyl)-5-(2,3-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole is CC(Cl)c1nnc(N2CCSC(C)C2C)o1.
What is the InChIKey of 2-(1-chloroethyl)-5-(2,3-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole?
The InChIKey is DJZVHGIGAANUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3OS/c1-6(11)9-12-13-10(15-9)14-4-5-16-8(3)7(14)2/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-5-(2,3-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole?
2-(1-chloroethyl)-5-(2,3-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-(2,3-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 106958625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).