2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazine

C12H16FN3OS — CID 90331760

IUPAC2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazine
SMILESCn1cc(C2CC3CSC(CF)=NC3CO2)cn1
InChIInChI=1S/C12H16FN3OS/c1-16-5-9(4-14-16)11-2-8-7-18-12(3-13)15-10(8)6-17-11/h4-5,8,10-11H,2-3,6-7H2,1H3
InChIKeyLKWQPNKRSPVUCT-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.98
Rot. Bonds2

About 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazine

2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazine (PubChem CID 90331760) has the molecular formula C12H16FN3OS and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazine.

Molecular Properties

Compound Name2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazine
PubChem CID90331760
Molecular FormulaC12H16FN3OS
Molecular Weight269.34 g/mol
Exact Mass269.10
IUPAC Name2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazine
SMILESCn1cc(C2CC3CSC(CF)=NC3CO2)cn1
InChIInChI=1S/C12H16FN3OS/c1-16-5-9(4-14-16)11-2-8-7-18-12(3-13)15-10(8)6-17-11/h4-5,8,10-11H,2-3,6-7H2,1H3
InChIKeyLKWQPNKRSPVUCT-UHFFFAOYSA-N
XLogP1.98
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazine?
The IUPAC name of 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazine (CID 90331760) is 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazine.
What is the SMILES notation for 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazine?
The canonical SMILES for 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazine is Cn1cc(C2CC3CSC(CF)=NC3CO2)cn1.
What is the InChIKey of 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazine?
The InChIKey is LKWQPNKRSPVUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3OS/c1-16-5-9(4-14-16)11-2-8-7-18-12(3-13)15-10(8)6-17-11/h4-5,8,10-11H,2-3,6-7H2,1H3.
What are the key properties of 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazine?
2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazine has a molecular weight of 269.34 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazine is sourced from PubChem (CID 90331760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).