(2S,5S,6S)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one

C13H16O3S — CID 10610828

IUPAC(2S,5S,6S)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one
SMILESC[C@@H]1OC(=O)[C@@H](CSc2ccccc2)[C@H](C)O1
InChIInChI=1S/C13H16O3S/c1-9-12(13(14)16-10(2)15-9)8-17-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3/t9-,10-,12-/m0/s1
InChIKeyHROUEFYALOPMNO-NHCYSSNCSA-N
MW252.34 g/mol
LogP2.70
Rot. Bonds3

About (2S,5S,6S)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one

(2S,5S,6S)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one (PubChem CID 10610828) has the molecular formula C13H16O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is (2S,5S,6S)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2S,5S,6S)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one
PubChem CID10610828
Molecular FormulaC13H16O3S
Molecular Weight252.34 g/mol
Exact Mass252.08
IUPAC Name(2S,5S,6S)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one
SMILESC[C@@H]1OC(=O)[C@@H](CSc2ccccc2)[C@H](C)O1
InChIInChI=1S/C13H16O3S/c1-9-12(13(14)16-10(2)15-9)8-17-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3/t9-,10-,12-/m0/s1
InChIKeyHROUEFYALOPMNO-NHCYSSNCSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
Dimethyl (2-(phenylthio)ethyl)malonate
CID 390699
Propan-2-yl 2-methyl-3-phenylsulfanylpropanoate
CID 22706717
methyl (2S)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate
CID 134832786
Dimethyl 2-(1-phenylsulfanylethyl)propanedioate
CID 134860151
(6R)-2,2-dimethyl-4-phenylsulfanyl-6-propan-2-yl-1,3-dioxane
CID 134890527
ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(2R,6S)-6-methyloxan-2-yl]oxypentanoate
CID 134970832
(4S)-2,2,4-trimethyl-6-phenylsulfanyl-1,3-dioxane
CID 134986391
ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxypentanoate
CID 134999995
3-Phenylsulfanylpropyl 2-ethylbutanoate
CID 162413965
[(2R,3S)-3-methyl-4-phenylsulfanylbutan-2-yl] acetate
CID 11053715
(3S,4S)-3-(phenylsulfanylmethyl)-4-propan-2-yloxetan-2-one
CID 11064407

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6S)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one?
The IUPAC name of (2S,5S,6S)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one (CID 10610828) is (2S,5S,6S)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one.
What is the SMILES notation for (2S,5S,6S)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one?
The canonical SMILES for (2S,5S,6S)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one is C[C@@H]1OC(=O)[C@@H](CSc2ccccc2)[C@H](C)O1.
What is the InChIKey of (2S,5S,6S)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one?
The InChIKey is HROUEFYALOPMNO-NHCYSSNCSA-N. The full InChI is InChI=1S/C13H16O3S/c1-9-12(13(14)16-10(2)15-9)8-17-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3/t9-,10-,12-/m0/s1.
What are the key properties of (2S,5S,6S)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one?
(2S,5S,6S)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one has a molecular weight of 252.34 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6S)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one is sourced from PubChem (CID 10610828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).