[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone

C14H15F2NO3S — CID 125140782

IUPAC[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone
SMILESO=C(c1c(F)ccc(O)c1F)N1CCS[C@H]2COCC[C@H]21
InChIInChI=1S/C14H15F2NO3S/c15-8-1-2-10(18)13(16)12(8)14(19)17-4-6-21-11-7-20-5-3-9(11)17/h1-2,9,11,18H,3-7H2/t9-,11+/m1/s1
InChIKeyLJPVYJODOUWTKZ-KOLCDFICSA-N
MW315.34 g/mol
LogP2.02
Rot. Bonds1

About [(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone

[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone (PubChem CID 125140782) has the molecular formula C14H15F2NO3S and a molecular weight of 315.34 g/mol. Its IUPAC name is [(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone
PubChem CID125140782
Molecular FormulaC14H15F2NO3S
Molecular Weight315.34 g/mol
Exact Mass315.07
IUPAC Name[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone
SMILESO=C(c1c(F)ccc(O)c1F)N1CCS[C@H]2COCC[C@H]21
InChIInChI=1S/C14H15F2NO3S/c15-8-1-2-10(18)13(16)12(8)14(19)17-4-6-21-11-7-20-5-3-9(11)17/h1-2,9,11,18H,3-7H2/t9-,11+/m1/s1
InChIKeyLJPVYJODOUWTKZ-KOLCDFICSA-N
XLogP2.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone?
The IUPAC name of [(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone (CID 125140782) is [(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone.
What is the SMILES notation for [(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone?
The canonical SMILES for [(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone is O=C(c1c(F)ccc(O)c1F)N1CCS[C@H]2COCC[C@H]21.
What is the InChIKey of [(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone?
The InChIKey is LJPVYJODOUWTKZ-KOLCDFICSA-N. The full InChI is InChI=1S/C14H15F2NO3S/c15-8-1-2-10(18)13(16)12(8)14(19)17-4-6-21-11-7-20-5-3-9(11)17/h1-2,9,11,18H,3-7H2/t9-,11+/m1/s1.
What are the key properties of [(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone?
[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone has a molecular weight of 315.34 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone is sourced from PubChem (CID 125140782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).