(4aS,8aR)-4a-(5-bromo-2-fluorophenyl)-2,2,7,7-tetramethyl-3-methylidene-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazine 1,1-dioxide

C18H23BrFNO3S — CID 160657936

IUPAC(4aS,8aR)-4a-(5-bromo-2-fluorophenyl)-2,2,7,7-tetramethyl-3-methylidene-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazine 1,1-dioxide
SMILESC=C1N[C@@]2(c3cc(Br)ccc3F)COC(C)(C)C[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C18H23BrFNO3S/c1-11-17(4,5)25(22,23)15-9-16(2,3)24-10-18(15,21-11)13-8-12(19)6-7-14(13)20/h6-8,15,21H,1,9-10H2,2-5H3/t15-,18-/m1/s1
InChIKeyWYYAQOCCERZZNR-CRAIPNDOSA-N
MW432.36 g/mol
LogP3.66
Rot. Bonds1

About (4aS,8aR)-4a-(5-bromo-2-fluorophenyl)-2,2,7,7-tetramethyl-3-methylidene-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazine 1,1-dioxide

(4aS,8aR)-4a-(5-bromo-2-fluorophenyl)-2,2,7,7-tetramethyl-3-methylidene-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazine 1,1-dioxide (PubChem CID 160657936) has the molecular formula C18H23BrFNO3S and a molecular weight of 432.36 g/mol. Its IUPAC name is (4aS,8aR)-4a-(5-bromo-2-fluorophenyl)-2,2,7,7-tetramethyl-3-methylidene-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazine 1,1-dioxide.

Molecular Properties

Compound Name(4aS,8aR)-4a-(5-bromo-2-fluorophenyl)-2,2,7,7-tetramethyl-3-methylidene-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazine 1,1-dioxide
PubChem CID160657936
Molecular FormulaC18H23BrFNO3S
Molecular Weight432.36 g/mol
Exact Mass431.06
IUPAC Name(4aS,8aR)-4a-(5-bromo-2-fluorophenyl)-2,2,7,7-tetramethyl-3-methylidene-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazine 1,1-dioxide
SMILESC=C1N[C@@]2(c3cc(Br)ccc3F)COC(C)(C)C[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C18H23BrFNO3S/c1-11-17(4,5)25(22,23)15-9-16(2,3)24-10-18(15,21-11)13-8-12(19)6-7-14(13)20/h6-8,15,21H,1,9-10H2,2-5H3/t15-,18-/m1/s1
InChIKeyWYYAQOCCERZZNR-CRAIPNDOSA-N
XLogP3.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,8aR)-4a-(5-cyclobutyloxy-2-fluorophenyl)-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine;3-[(4aS,8aR)-2,2,7,7-tetramethyl-3-methylidene-1,1-dioxo-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenol;methane;molecular oxygen
CID 158351175
6-(5-bromo-2-fluorophenyl)-3,3,6-trimethyl-2λ6-thia-5-azabicyclo[2.2.0]hex-4-ene 2,2-dioxide
CID 90033412
(4aR,6S,8aS)-8a-(5-bromo-2-fluorophenyl)-6-ethyl-3-methyl-2-methylidene-4a,5,6,8-tetrahydro-1H-pyrano[3,4-d]pyrimidin-4-one;methane
CID 159812832
(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 159196026
(3aR,6aS)-6a-(5-bromo-2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazol-5-ol
CID 122549659
(2S,5R)-2-benzyl-5-(5-bromo-2-fluorophenyl)-5-methylmorpholin-3-one
CID 66931472
3-(5-bromo-2-fluorophenyl)-3-chlorooxetane
CID 116876552
4-bromo-2-(3-chloro-1-methylcyclopentyl)-1-fluorobenzene
CID 116540408
(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]oxazin-2-one
CID 121372361
(4R)-4-(5-bromo-2-fluorophenyl)-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine
CID 142379293
5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-methylmorpholine-3-thione
CID 86650266
(6R)-5-(5-bromo-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)morpholine-3-thione
CID 159833321

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4a-(5-bromo-2-fluorophenyl)-2,2,7,7-tetramethyl-3-methylidene-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazine 1,1-dioxide?
The IUPAC name of (4aS,8aR)-4a-(5-bromo-2-fluorophenyl)-2,2,7,7-tetramethyl-3-methylidene-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazine 1,1-dioxide (CID 160657936) is (4aS,8aR)-4a-(5-bromo-2-fluorophenyl)-2,2,7,7-tetramethyl-3-methylidene-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazine 1,1-dioxide.
What is the SMILES notation for (4aS,8aR)-4a-(5-bromo-2-fluorophenyl)-2,2,7,7-tetramethyl-3-methylidene-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazine 1,1-dioxide?
The canonical SMILES for (4aS,8aR)-4a-(5-bromo-2-fluorophenyl)-2,2,7,7-tetramethyl-3-methylidene-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazine 1,1-dioxide is C=C1N[C@@]2(c3cc(Br)ccc3F)COC(C)(C)C[C@H]2S(=O)(=O)C1(C)C.
What is the InChIKey of (4aS,8aR)-4a-(5-bromo-2-fluorophenyl)-2,2,7,7-tetramethyl-3-methylidene-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazine 1,1-dioxide?
The InChIKey is WYYAQOCCERZZNR-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H23BrFNO3S/c1-11-17(4,5)25(22,23)15-9-16(2,3)24-10-18(15,21-11)13-8-12(19)6-7-14(13)20/h6-8,15,21H,1,9-10H2,2-5H3/t15-,18-/m1/s1.
What are the key properties of (4aS,8aR)-4a-(5-bromo-2-fluorophenyl)-2,2,7,7-tetramethyl-3-methylidene-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazine 1,1-dioxide?
(4aS,8aR)-4a-(5-bromo-2-fluorophenyl)-2,2,7,7-tetramethyl-3-methylidene-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazine 1,1-dioxide has a molecular weight of 432.36 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4a-(5-bromo-2-fluorophenyl)-2,2,7,7-tetramethyl-3-methylidene-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazine 1,1-dioxide is sourced from PubChem (CID 160657936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).