4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide

C8H12ClN3O2S — CID 106957014

IUPAC4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide
SMILESCC(Cl)c1nnc(N2CCS(=O)CC2)o1
InChIInChI=1S/C8H12ClN3O2S/c1-6(9)7-10-11-8(14-7)12-2-4-15(13)5-3-12/h6H,2-5H2,1H3
InChIKeyASEVRFDBYAZMDN-UHFFFAOYSA-N
MW249.72 g/mol
LogP0.94
Rot. Bonds2

About 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide

4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide (PubChem CID 106957014) has the molecular formula C8H12ClN3O2S and a molecular weight of 249.72 g/mol. Its IUPAC name is 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide
PubChem CID106957014
Molecular FormulaC8H12ClN3O2S
Molecular Weight249.72 g/mol
Exact Mass249.03
IUPAC Name4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide
SMILESCC(Cl)c1nnc(N2CCS(=O)CC2)o1
InChIInChI=1S/C8H12ClN3O2S/c1-6(9)7-10-11-8(14-7)12-2-4-15(13)5-3-12/h6H,2-5H2,1H3
InChIKeyASEVRFDBYAZMDN-UHFFFAOYSA-N
XLogP0.94
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.72
LogP ≤ 50.94
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

4-[5-(1-Chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazepane 1,1-dioxide
CID 105565392
4-[5-(Chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazepane 1,1-dioxide
CID 105565393
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-(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-(2-Chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide
CID 106957015
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
2-(1-Chloroethyl)-5-(3-methylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106957802
2-(2-Chloroethyl)-5-(3-methylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106957803

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide (CID 106957014) is 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide is CC(Cl)c1nnc(N2CCS(=O)CC2)o1.
What is the InChIKey of 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide?
The InChIKey is ASEVRFDBYAZMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2S/c1-6(9)7-10-11-8(14-7)12-2-4-15(13)5-3-12/h6H,2-5H2,1H3.
What are the key properties of 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide?
4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide has a molecular weight of 249.72 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 106957014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).