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

C9H14ClN3OS — CID 106957802

IUPAC2-(1-chloroethyl)-5-(3-methylthiomorpholin-4-yl)-1,3,4-oxadiazole
SMILESCC(Cl)c1nnc(N2CCSCC2C)o1
InChIInChI=1S/C9H14ClN3OS/c1-6-5-15-4-3-13(6)9-12-11-8(14-9)7(2)10/h6-7H,3-5H2,1-2H3
InChIKeySKPSJJBUMRCBQP-UHFFFAOYSA-N
MW247.75 g/mol
LogP2.31
Rot. Bonds2

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

2-(1-chloroethyl)-5-(3-methylthiomorpholin-4-yl)-1,3,4-oxadiazole (PubChem CID 106957802) has the molecular formula C9H14ClN3OS and a molecular weight of 247.75 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-(3-methylthiomorpholin-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-(3-methylthiomorpholin-4-yl)-1,3,4-oxadiazole
PubChem CID106957802
Molecular FormulaC9H14ClN3OS
Molecular Weight247.75 g/mol
Exact Mass247.05
IUPAC Name2-(1-chloroethyl)-5-(3-methylthiomorpholin-4-yl)-1,3,4-oxadiazole
SMILESCC(Cl)c1nnc(N2CCSCC2C)o1
InChIInChI=1S/C9H14ClN3OS/c1-6-5-15-4-3-13(6)9-12-11-8(14-9)7(2)10/h6-7H,3-5H2,1-2H3
InChIKeySKPSJJBUMRCBQP-UHFFFAOYSA-N
XLogP2.31
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 52.31
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-(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
5-(2-chloroethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine
CID 106956611
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
5-(1-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 106956784
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
2-(1-Chloroethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole
CID 106957414
2-(Chloromethyl)-5-(3-methylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106957801

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-(3-methylthiomorpholin-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-chloroethyl)-5-(3-methylthiomorpholin-4-yl)-1,3,4-oxadiazole (CID 106957802) is 2-(1-chloroethyl)-5-(3-methylthiomorpholin-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-(3-methylthiomorpholin-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-chloroethyl)-5-(3-methylthiomorpholin-4-yl)-1,3,4-oxadiazole is CC(Cl)c1nnc(N2CCSCC2C)o1.
What is the InChIKey of 2-(1-chloroethyl)-5-(3-methylthiomorpholin-4-yl)-1,3,4-oxadiazole?
The InChIKey is SKPSJJBUMRCBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3OS/c1-6-5-15-4-3-13(6)9-12-11-8(14-9)7(2)10/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5-(3-methylthiomorpholin-4-yl)-1,3,4-oxadiazole?
2-(1-chloroethyl)-5-(3-methylthiomorpholin-4-yl)-1,3,4-oxadiazole has a molecular weight of 247.75 g/mol, XLogP of 2.31, 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-(3-methylthiomorpholin-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 106957802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).