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

C7H10ClN3O2S — CID 106957013

IUPAC4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nnc(CCl)o2)CC1
InChIInChI=1S/C7H10ClN3O2S/c8-5-6-9-10-7(13-6)11-1-3-14(12)4-2-11/h1-5H2
InChIKeyJUHZPDZJAMQIQO-UHFFFAOYSA-N
MW235.70 g/mol
LogP0.38
Rot. Bonds2

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

4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide (PubChem CID 106957013) has the molecular formula C7H10ClN3O2S and a molecular weight of 235.70 g/mol. Its IUPAC name is 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide
PubChem CID106957013
Molecular FormulaC7H10ClN3O2S
Molecular Weight235.70 g/mol
Exact Mass235.02
IUPAC Name4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nnc(CCl)o2)CC1
InChIInChI=1S/C7H10ClN3O2S/c8-5-6-9-10-7(13-6)11-1-3-14(12)4-2-11/h1-5H2
InChIKeyJUHZPDZJAMQIQO-UHFFFAOYSA-N
XLogP0.38
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.70
LogP ≤ 50.38
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-(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
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-(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-(Chloromethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106957830
2-(1-Chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106957831
2-(Chloromethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106958070
2-(1-Chloroethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106958071

Frequently Asked Questions

What is the IUPAC name of 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide (CID 106957013) is 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide is O=S1CCN(c2nnc(CCl)o2)CC1.
What is the InChIKey of 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide?
The InChIKey is JUHZPDZJAMQIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O2S/c8-5-6-9-10-7(13-6)11-1-3-14(12)4-2-11/h1-5H2.
What are the key properties of 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide?
4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1-oxide has a molecular weight of 235.70 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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-oxide is sourced from PubChem (CID 106957013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).