4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide

C11H14F3N3O2S — CID 56869846

IUPAC4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2nccc(CCC(F)(F)F)n2)CC1
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)3-1-9-2-4-15-10(16-9)17-5-7-20(18,19)8-6-17/h2,4H,1,3,5-8H2
InChIKeyHCKZYWXSHUJLNR-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.21
Rot. Bonds3

About 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide

4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 56869846) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID56869846
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2nccc(CCC(F)(F)F)n2)CC1
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)3-1-9-2-4-15-10(16-9)17-5-7-20(18,19)8-6-17/h2,4H,1,3,5-8H2
InChIKeyHCKZYWXSHUJLNR-UHFFFAOYSA-N
XLogP1.21
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide (CID 56869846) is 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(c2nccc(CCC(F)(F)F)n2)CC1.
What is the InChIKey of 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is HCKZYWXSHUJLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c12-11(13,14)3-1-9-2-4-15-10(16-9)17-5-7-20(18,19)8-6-17/h2,4H,1,3,5-8H2.
What are the key properties of 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide?
4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 309.31 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 56869846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).