3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,4-thiazinane 1,1-dioxide

C12H21F3N2O2S — CID 80521193

IUPAC3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCNC(CCN2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C12H21F3N2O2S/c13-12(14,15)10-1-5-17(6-2-10)7-3-11-9-20(18,19)8-4-16-11/h10-11,16H,1-9H2
InChIKeyJENGBGASGIDOEE-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.04
Rot. Bonds3

About 3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,4-thiazinane 1,1-dioxide

3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 80521193) has the molecular formula C12H21F3N2O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,4-thiazinane 1,1-dioxide
PubChem CID80521193
Molecular FormulaC12H21F3N2O2S
Molecular Weight314.37 g/mol
Exact Mass314.13
IUPAC Name3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCNC(CCN2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C12H21F3N2O2S/c13-12(14,15)10-1-5-17(6-2-10)7-3-11-9-20(18,19)8-4-16-11/h10-11,16H,1-9H2
InChIKeyJENGBGASGIDOEE-UHFFFAOYSA-N
XLogP1.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,4-thiazinane 1,1-dioxide (CID 80521193) is 3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCNC(CCN2CCC(C(F)(F)F)CC2)C1.
What is the InChIKey of 3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is JENGBGASGIDOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2S/c13-12(14,15)10-1-5-17(6-2-10)7-3-11-9-20(18,19)8-4-16-11/h10-11,16H,1-9H2.
What are the key properties of 3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,4-thiazinane 1,1-dioxide?
3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 314.37 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 80521193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).