8a-(2,4-difluorophenyl)-2-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine;methane;(3Z)-2-(methoxymethyl)hexa-1,3,5-triene

C23H31F2NO2S — CID 144649599

IUPAC8a-(2,4-difluorophenyl)-2-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine;methane;(3Z)-2-(methoxymethyl)hexa-1,3,5-triene
SMILESC.C=C/C=C\C(=C)COC.CC1=NC2(c3ccc(F)cc3F)COCCC2CS1
InChIInChI=1S/C14H15F2NOS.C8H12O.CH4/c1-9-17-14(8-18-5-4-10(14)7-19-9)12-3-2-11(15)6-13(12)16;1-4-5-6-8(2)7-9-3;/h2-3,6,10H,4-5,7-8H2,1H3;4-6H,1-2,7H2,3H3;1H4/b;6-5-;
InChIKeyYCMDVUMLEIHAST-XRPAZMCKSA-N
MW423.57 g/mol
LogP5.93
Rot. Bonds5

About 8a-(2,4-difluorophenyl)-2-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine;methane;(3Z)-2-(methoxymethyl)hexa-1,3,5-triene

8a-(2,4-difluorophenyl)-2-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine;methane;(3Z)-2-(methoxymethyl)hexa-1,3,5-triene (PubChem CID 144649599) has the molecular formula C23H31F2NO2S and a molecular weight of 423.57 g/mol. Its IUPAC name is 8a-(2,4-difluorophenyl)-2-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine;methane;(3Z)-2-(methoxymethyl)hexa-1,3,5-triene.

Molecular Properties

Compound Name8a-(2,4-difluorophenyl)-2-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine;methane;(3Z)-2-(methoxymethyl)hexa-1,3,5-triene
PubChem CID144649599
Molecular FormulaC23H31F2NO2S
Molecular Weight423.57 g/mol
Exact Mass423.20
IUPAC Name8a-(2,4-difluorophenyl)-2-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine;methane;(3Z)-2-(methoxymethyl)hexa-1,3,5-triene
SMILESC.C=C/C=C\C(=C)COC.CC1=NC2(c3ccc(F)cc3F)COCCC2CS1
InChIInChI=1S/C14H15F2NOS.C8H12O.CH4/c1-9-17-14(8-18-5-4-10(14)7-19-9)12-3-2-11(15)6-13(12)16;1-4-5-6-8(2)7-9-3;/h2-3,6,10H,4-5,7-8H2,1H3;4-6H,1-2,7H2,3H3;1H4/b;6-5-;
InChIKeyYCMDVUMLEIHAST-XRPAZMCKSA-N
XLogP5.93
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.57
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8a-(2,4-difluorophenyl)-2-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine;methane;(3Z)-2-(methoxymethyl)hexa-1,3,5-triene?
The IUPAC name of 8a-(2,4-difluorophenyl)-2-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine;methane;(3Z)-2-(methoxymethyl)hexa-1,3,5-triene (CID 144649599) is 8a-(2,4-difluorophenyl)-2-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine;methane;(3Z)-2-(methoxymethyl)hexa-1,3,5-triene.
What is the SMILES notation for 8a-(2,4-difluorophenyl)-2-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine;methane;(3Z)-2-(methoxymethyl)hexa-1,3,5-triene?
The canonical SMILES for 8a-(2,4-difluorophenyl)-2-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine;methane;(3Z)-2-(methoxymethyl)hexa-1,3,5-triene is C.C=C/C=C\C(=C)COC.CC1=NC2(c3ccc(F)cc3F)COCCC2CS1.
What is the InChIKey of 8a-(2,4-difluorophenyl)-2-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine;methane;(3Z)-2-(methoxymethyl)hexa-1,3,5-triene?
The InChIKey is YCMDVUMLEIHAST-XRPAZMCKSA-N. The full InChI is InChI=1S/C14H15F2NOS.C8H12O.CH4/c1-9-17-14(8-18-5-4-10(14)7-19-9)12-3-2-11(15)6-13(12)16;1-4-5-6-8(2)7-9-3;/h2-3,6,10H,4-5,7-8H2,1H3;4-6H,1-2,7H2,3H3;1H4/b;6-5-;.
What are the key properties of 8a-(2,4-difluorophenyl)-2-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine;methane;(3Z)-2-(methoxymethyl)hexa-1,3,5-triene?
8a-(2,4-difluorophenyl)-2-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine;methane;(3Z)-2-(methoxymethyl)hexa-1,3,5-triene has a molecular weight of 423.57 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-(2,4-difluorophenyl)-2-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine;methane;(3Z)-2-(methoxymethyl)hexa-1,3,5-triene is sourced from PubChem (CID 144649599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).