2,2-diethyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinane 1,1-dioxide

C11H16F3N3O2S2 — CID 136542350

IUPAC2,2-diethyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinane 1,1-dioxide
SMILESCCC1(CC)CN(c2nc(C(F)(F)F)ns2)CCS1(=O)=O
InChIInChI=1S/C11H16F3N3O2S2/c1-3-10(4-2)7-17(5-6-21(10,18)19)9-15-8(16-20-9)11(12,13)14/h3-7H2,1-2H3
InChIKeyMIBPPLGLMOYXES-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.35
Rot. Bonds3

About 2,2-diethyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinane 1,1-dioxide

2,2-diethyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 136542350) has the molecular formula C11H16F3N3O2S2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 2,2-diethyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name2,2-diethyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID136542350
Molecular FormulaC11H16F3N3O2S2
Molecular Weight343.40 g/mol
Exact Mass343.06
IUPAC Name2,2-diethyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinane 1,1-dioxide
SMILESCCC1(CC)CN(c2nc(C(F)(F)F)ns2)CCS1(=O)=O
InChIInChI=1S/C11H16F3N3O2S2/c1-3-10(4-2)7-17(5-6-21(10,18)19)9-15-8(16-20-9)11(12,13)14/h3-7H2,1-2H3
InChIKeyMIBPPLGLMOYXES-UHFFFAOYSA-N
XLogP2.35
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 2,2-diethyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinane 1,1-dioxide (CID 136542350) is 2,2-diethyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 2,2-diethyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 2,2-diethyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinane 1,1-dioxide is CCC1(CC)CN(c2nc(C(F)(F)F)ns2)CCS1(=O)=O.
What is the InChIKey of 2,2-diethyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is MIBPPLGLMOYXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2S2/c1-3-10(4-2)7-17(5-6-21(10,18)19)9-15-8(16-20-9)11(12,13)14/h3-7H2,1-2H3.
What are the key properties of 2,2-diethyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinane 1,1-dioxide?
2,2-diethyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 343.40 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 136542350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).