(3S,4R)-4-hydroxy-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)hexan-2-one

C11H17NO2S — CID 59923950

IUPAC(3S,4R)-4-hydroxy-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)hexan-2-one
SMILESCC(=O)[C@@H](C)[C@H](O)CCc1csc(C)n1
InChIInChI=1S/C11H17NO2S/c1-7(8(2)13)11(14)5-4-10-6-15-9(3)12-10/h6-7,11,14H,4-5H2,1-3H3/t7-,11-/m1/s1
InChIKeyOPHDXWMIDHCNIP-RDDDGLTNSA-N
MW227.33 g/mol
LogP1.97
Rot. Bonds5

About (3S,4R)-4-hydroxy-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)hexan-2-one

(3S,4R)-4-hydroxy-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)hexan-2-one (PubChem CID 59923950) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is (3S,4R)-4-hydroxy-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)hexan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-hydroxy-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)hexan-2-one
PubChem CID59923950
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name(3S,4R)-4-hydroxy-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)hexan-2-one
SMILESCC(=O)[C@@H](C)[C@H](O)CCc1csc(C)n1
InChIInChI=1S/C11H17NO2S/c1-7(8(2)13)11(14)5-4-10-6-15-9(3)12-10/h6-7,11,14H,4-5H2,1-3H3/t7-,11-/m1/s1
InChIKeyOPHDXWMIDHCNIP-RDDDGLTNSA-N
XLogP1.97
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-hydroxy-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)hexan-2-one?
The IUPAC name of (3S,4R)-4-hydroxy-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)hexan-2-one (CID 59923950) is (3S,4R)-4-hydroxy-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)hexan-2-one.
What is the SMILES notation for (3S,4R)-4-hydroxy-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)hexan-2-one?
The canonical SMILES for (3S,4R)-4-hydroxy-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)hexan-2-one is CC(=O)[C@@H](C)[C@H](O)CCc1csc(C)n1.
What is the InChIKey of (3S,4R)-4-hydroxy-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)hexan-2-one?
The InChIKey is OPHDXWMIDHCNIP-RDDDGLTNSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-7(8(2)13)11(14)5-4-10-6-15-9(3)12-10/h6-7,11,14H,4-5H2,1-3H3/t7-,11-/m1/s1.
What are the key properties of (3S,4R)-4-hydroxy-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)hexan-2-one?
(3S,4R)-4-hydroxy-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)hexan-2-one has a molecular weight of 227.33 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-hydroxy-3-methyl-6-(2-methyl-1,3-thiazol-4-yl)hexan-2-one is sourced from PubChem (CID 59923950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).