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

C8H12ClN3O3S — CID 106956745

IUPAC4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide
SMILESCC(Cl)c1nnc(N2CCS(=O)(=O)CC2)o1
InChIInChI=1S/C8H12ClN3O3S/c1-6(9)7-10-11-8(15-7)12-2-4-16(13,14)5-3-12/h6H,2-5H2,1H3
InChIKeyXTGDUVLAMQZEAD-UHFFFAOYSA-N
MW265.72 g/mol
LogP0.60
Rot. Bonds2

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

4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 106956745) has the molecular formula C8H12ClN3O3S and a molecular weight of 265.72 g/mol. Its IUPAC name is 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID106956745
Molecular FormulaC8H12ClN3O3S
Molecular Weight265.72 g/mol
Exact Mass265.03
IUPAC Name4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide
SMILESCC(Cl)c1nnc(N2CCS(=O)(=O)CC2)o1
InChIInChI=1S/C8H12ClN3O3S/c1-6(9)7-10-11-8(15-7)12-2-4-16(13,14)5-3-12/h6H,2-5H2,1H3
InChIKeyXTGDUVLAMQZEAD-UHFFFAOYSA-N
XLogP0.60
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide (CID 106956745) is 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide is CC(Cl)c1nnc(N2CCS(=O)(=O)CC2)o1.
What is the InChIKey of 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is XTGDUVLAMQZEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O3S/c1-6(9)7-10-11-8(15-7)12-2-4-16(13,14)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 1,1-dioxide?
4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 265.72 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 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 1,1-dioxide is sourced from PubChem (CID 106956745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).