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

C9H14ClN3O3S — CID 106958839

IUPAC4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1,4-thiazinane 1,1-dioxide
SMILESCC1CS(=O)(=O)CCN1c1nnc(CCCl)o1
InChIInChI=1S/C9H14ClN3O3S/c1-7-6-17(14,15)5-4-13(7)9-12-11-8(16-9)2-3-10/h7H,2-6H2,1H3
InChIKeyNQVLMQQIIJJSLN-UHFFFAOYSA-N
MW279.75 g/mol
LogP0.47
Rot. Bonds3

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

4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1,4-thiazinane 1,1-dioxide (PubChem CID 106958839) has the molecular formula C9H14ClN3O3S and a molecular weight of 279.75 g/mol. Its IUPAC name is 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1,4-thiazinane 1,1-dioxide
PubChem CID106958839
Molecular FormulaC9H14ClN3O3S
Molecular Weight279.75 g/mol
Exact Mass279.04
IUPAC Name4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1,4-thiazinane 1,1-dioxide
SMILESCC1CS(=O)(=O)CCN1c1nnc(CCCl)o1
InChIInChI=1S/C9H14ClN3O3S/c1-7-6-17(14,15)5-4-13(7)9-12-11-8(16-9)2-3-10/h7H,2-6H2,1H3
InChIKeyNQVLMQQIIJJSLN-UHFFFAOYSA-N
XLogP0.47
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 50.47
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-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1,4-thiazinane 1,1-dioxide (CID 106958839) is 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1,4-thiazinane 1,1-dioxide is CC1CS(=O)(=O)CCN1c1nnc(CCCl)o1.
What is the InChIKey of 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is NQVLMQQIIJJSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O3S/c1-7-6-17(14,15)5-4-13(7)9-12-11-8(16-9)2-3-10/h7H,2-6H2,1H3.
What are the key properties of 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1,4-thiazinane 1,1-dioxide?
4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 279.75 g/mol, XLogP of 0.47, 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]-3-methyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 106958839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).