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

C8H12ClN3O3S — CID 106956746

IUPAC4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2nnc(CCCl)o2)CC1
InChIInChI=1S/C8H12ClN3O3S/c9-2-1-7-10-11-8(15-7)12-3-5-16(13,14)6-4-12/h1-6H2
InChIKeyKKTCYRBULJOIML-UHFFFAOYSA-N
MW265.72 g/mol
LogP0.09
Rot. Bonds3

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

4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 106956746) has the molecular formula C8H12ClN3O3S and a molecular weight of 265.72 g/mol. Its IUPAC name is 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID106956746
Molecular FormulaC8H12ClN3O3S
Molecular Weight265.72 g/mol
Exact Mass265.03
IUPAC Name4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2nnc(CCCl)o2)CC1
InChIInChI=1S/C8H12ClN3O3S/c9-2-1-7-10-11-8(15-7)12-3-5-16(13,14)6-4-12/h1-6H2
InChIKeyKKTCYRBULJOIML-UHFFFAOYSA-N
XLogP0.09
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-(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
5-(2-chloroethyl)-N-(2-ethylsulfonylethyl)-1,3,4-oxadiazol-2-amine
CID 105789692
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide (CID 106956746) is 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(c2nnc(CCCl)o2)CC1.
What is the InChIKey of 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is KKTCYRBULJOIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O3S/c9-2-1-7-10-11-8(15-7)12-3-5-16(13,14)6-4-12/h1-6H2.
What are the key properties of 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide?
4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 265.72 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 106956746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).