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

C9H14ClN3O3S2 — CID 106958072

IUPAC2-(2-chloroethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole
SMILESCS(=O)(=O)C1CSCCN1c1nnc(CCCl)o1
InChIInChI=1S/C9H14ClN3O3S2/c1-18(14,15)8-6-17-5-4-13(8)9-12-11-7(16-9)2-3-10/h8H,2-6H2,1H3
InChIKeyHBPIQIAFWOHAJT-UHFFFAOYSA-N
MW311.82 g/mol
LogP0.77
Rot. Bonds4

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

2-(2-chloroethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole (PubChem CID 106958072) has the molecular formula C9H14ClN3O3S2 and a molecular weight of 311.82 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole
PubChem CID106958072
Molecular FormulaC9H14ClN3O3S2
Molecular Weight311.82 g/mol
Exact Mass311.02
IUPAC Name2-(2-chloroethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole
SMILESCS(=O)(=O)C1CSCCN1c1nnc(CCCl)o1
InChIInChI=1S/C9H14ClN3O3S2/c1-18(14,15)8-6-17-5-4-13(8)9-12-11-7(16-9)2-3-10/h8H,2-6H2,1H3
InChIKeyHBPIQIAFWOHAJT-UHFFFAOYSA-N
XLogP0.77
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(2-chloroethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-Tert-butyl-1,3,4-oxadiazol-2-yl)thiomorpholine 1,1-dioxide
CID 72844159
4-[5-(2-Chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazepane 1,1-dioxide
CID 105565391
4-[5-(Chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide
CID 106956744
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-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 106956785
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-(2-Chloroethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole
CID 106957651
2-(2-Chloroethyl)-5-(3-methylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106957803
2-(2-Chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106957832

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole (CID 106958072) is 2-(2-chloroethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole is CS(=O)(=O)C1CSCCN1c1nnc(CCCl)o1.
What is the InChIKey of 2-(2-chloroethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole?
The InChIKey is HBPIQIAFWOHAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O3S2/c1-18(14,15)8-6-17-5-4-13(8)9-12-11-7(16-9)2-3-10/h8H,2-6H2,1H3.
What are the key properties of 2-(2-chloroethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole?
2-(2-chloroethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole has a molecular weight of 311.82 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 106958072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).