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

C13H16ClFN2O2S — CID 89095184

IUPAC(3R)-3-(3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2cccc(Cl)c2F)CS1(=O)=O
InChIInChI=1S/C13H16ClFN2O2S/c1-12(2)11(16)17-13(3,7-20(12,18)19)8-5-4-6-9(14)10(8)15/h4-6H,7H2,1-3H3,(H2,16,17)/t13-/m0/s1
InChIKeyVKIIBQCWYXDREJ-ZDUSSCGKSA-N
MW318.80 g/mol
LogP2.26
Rot. Bonds1

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

(3R)-3-(3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 89095184) has the molecular formula C13H16ClFN2O2S and a molecular weight of 318.80 g/mol. Its IUPAC name is (3R)-3-(3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3-(3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID89095184
Molecular FormulaC13H16ClFN2O2S
Molecular Weight318.80 g/mol
Exact Mass318.06
IUPAC Name(3R)-3-(3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2cccc(Cl)c2F)CS1(=O)=O
InChIInChI=1S/C13H16ClFN2O2S/c1-12(2)11(16)17-13(3,7-20(12,18)19)8-5-4-6-9(14)10(8)15/h4-6H,7H2,1-3H3,(H2,16,17)/t13-/m0/s1
InChIKeyVKIIBQCWYXDREJ-ZDUSSCGKSA-N
XLogP2.26
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3-(3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 89095184) is (3R)-3-(3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3-(3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3-(3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(c2cccc(Cl)c2F)CS1(=O)=O.
What is the InChIKey of (3R)-3-(3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is VKIIBQCWYXDREJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16ClFN2O2S/c1-12(2)11(16)17-13(3,7-20(12,18)19)8-5-4-6-9(14)10(8)15/h4-6H,7H2,1-3H3,(H2,16,17)/t13-/m0/s1.
What are the key properties of (3R)-3-(3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3-(3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 318.80 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).