(3R)-3,6,6-trimethyl-1,1-dioxo-3-(2,3,6-trifluorophenyl)-2H-1,4-thiazin-5-amine

C13H15F3N2O2S — CID 89095533

IUPAC(3R)-3,6,6-trimethyl-1,1-dioxo-3-(2,3,6-trifluorophenyl)-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2c(F)ccc(F)c2F)CS1(=O)=O
InChIInChI=1S/C13H15F3N2O2S/c1-12(2)11(17)18-13(3,6-21(12,19)20)9-7(14)4-5-8(15)10(9)16/h4-5H,6H2,1-3H3,(H2,17,18)/t13-/m0/s1
InChIKeyRIRNSBITCCISLU-ZDUSSCGKSA-N
MW320.34 g/mol
LogP1.88
Rot. Bonds1

About (3R)-3,6,6-trimethyl-1,1-dioxo-3-(2,3,6-trifluorophenyl)-2H-1,4-thiazin-5-amine

(3R)-3,6,6-trimethyl-1,1-dioxo-3-(2,3,6-trifluorophenyl)-2H-1,4-thiazin-5-amine (PubChem CID 89095533) has the molecular formula C13H15F3N2O2S and a molecular weight of 320.34 g/mol. Its IUPAC name is (3R)-3,6,6-trimethyl-1,1-dioxo-3-(2,3,6-trifluorophenyl)-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3,6,6-trimethyl-1,1-dioxo-3-(2,3,6-trifluorophenyl)-2H-1,4-thiazin-5-amine
PubChem CID89095533
Molecular FormulaC13H15F3N2O2S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name(3R)-3,6,6-trimethyl-1,1-dioxo-3-(2,3,6-trifluorophenyl)-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2c(F)ccc(F)c2F)CS1(=O)=O
InChIInChI=1S/C13H15F3N2O2S/c1-12(2)11(17)18-13(3,6-21(12,19)20)9-7(14)4-5-8(15)10(9)16/h4-5H,6H2,1-3H3,(H2,17,18)/t13-/m0/s1
InChIKeyRIRNSBITCCISLU-ZDUSSCGKSA-N
XLogP1.88
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3,6,6-trimethyl-1,1-dioxo-3-(2,3,6-trifluorophenyl)-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3,6,6-trimethyl-1,1-dioxo-3-(2,3,6-trifluorophenyl)-2H-1,4-thiazin-5-amine (CID 89095533) is (3R)-3,6,6-trimethyl-1,1-dioxo-3-(2,3,6-trifluorophenyl)-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3,6,6-trimethyl-1,1-dioxo-3-(2,3,6-trifluorophenyl)-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3,6,6-trimethyl-1,1-dioxo-3-(2,3,6-trifluorophenyl)-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(c2c(F)ccc(F)c2F)CS1(=O)=O.
What is the InChIKey of (3R)-3,6,6-trimethyl-1,1-dioxo-3-(2,3,6-trifluorophenyl)-2H-1,4-thiazin-5-amine?
The InChIKey is RIRNSBITCCISLU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15F3N2O2S/c1-12(2)11(17)18-13(3,6-21(12,19)20)9-7(14)4-5-8(15)10(9)16/h4-5H,6H2,1-3H3,(H2,17,18)/t13-/m0/s1.
What are the key properties of (3R)-3,6,6-trimethyl-1,1-dioxo-3-(2,3,6-trifluorophenyl)-2H-1,4-thiazin-5-amine?
(3R)-3,6,6-trimethyl-1,1-dioxo-3-(2,3,6-trifluorophenyl)-2H-1,4-thiazin-5-amine has a molecular weight of 320.34 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,6,6-trimethyl-1,1-dioxo-3-(2,3,6-trifluorophenyl)-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).