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

C7H10ClN3O3S — CID 106956744

IUPAC4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2nnc(CCl)o2)CC1
InChIInChI=1S/C7H10ClN3O3S/c8-5-6-9-10-7(14-6)11-1-3-15(12,13)4-2-11/h1-5H2
InChIKeyYFWUNANJRDXHQO-UHFFFAOYSA-N
MW251.69 g/mol
LogP0.04
Rot. Bonds2

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

4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 106956744) has the molecular formula C7H10ClN3O3S and a molecular weight of 251.69 g/mol. Its IUPAC name is 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID106956744
Molecular FormulaC7H10ClN3O3S
Molecular Weight251.69 g/mol
Exact Mass251.01
IUPAC Name4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2nnc(CCl)o2)CC1
InChIInChI=1S/C7H10ClN3O3S/c8-5-6-9-10-7(14-6)11-1-3-15(12,13)4-2-11/h1-5H2
InChIKeyYFWUNANJRDXHQO-UHFFFAOYSA-N
XLogP0.04
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.69
LogP ≤ 50.04
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-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide (CID 106956744) is 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(c2nnc(CCl)o2)CC1.
What is the InChIKey of 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is YFWUNANJRDXHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O3S/c8-5-6-9-10-7(14-6)11-1-3-15(12,13)4-2-11/h1-5H2.
What are the key properties of 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide?
4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 251.69 g/mol, XLogP of 0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 106956744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).