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

C13H16O3S — CID 101060438

IUPAC(2R,5R,6R)-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-/m1/s1
InChIKeyHROUEFYALOPMNO-CKYFFXLPSA-N
MW252.34 g/mol
LogP2.70
Rot. Bonds3

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

(2R,5R,6R)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one (PubChem CID 101060438) has the molecular formula C13H16O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is (2R,5R,6R)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5R,6R)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one
PubChem CID101060438
Molecular FormulaC13H16O3S
Molecular Weight252.34 g/mol
Exact Mass252.08
IUPAC Name(2R,5R,6R)-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-/m1/s1
InChIKeyHROUEFYALOPMNO-CKYFFXLPSA-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

(2S,5R,6R)-6-methyl-5-(phenylsulfanylmethyl)-2-propan-2-yl-1,3-dioxan-4-one
CID 10850368
trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one
CID 10377343
2-methyl-5-phenyl-1,3-dioxolan-4-one
CID 18730132
1,3-dimethyl-4-(phenylsulfanylmethyl)pyrrolidine
CID 71221184
CID 78077721
CID 78077721
CID 71468145
CID 71468145
(3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(phenylsulfanylmethyl)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 10936440
3-methyl-5-phenylsulfanyloxolane-2,4-dione
CID 121217010
4-methyl-3-phenylsulfanyloxan-2-one
CID 14862270
3-(phenylsulfanylmethyl)cyclobutan-1-one
CID 11148227
ethane;phenylsulfanylmethylsulfanylbenzene
CID 158144370
(2S,5S)-2-methyl-5-[(2S,4S)-2-methyl-5-oxo-1,3-dioxolan-4-yl]-1,3-dioxolan-4-one
CID 101343749

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one?
The IUPAC name of (2R,5R,6R)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one (CID 101060438) is (2R,5R,6R)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5R,6R)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one?
The canonical SMILES for (2R,5R,6R)-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 (2R,5R,6R)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one?
The InChIKey is HROUEFYALOPMNO-CKYFFXLPSA-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-/m1/s1.
What are the key properties of (2R,5R,6R)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one?
(2R,5R,6R)-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 (2R,5R,6R)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one is sourced from PubChem (CID 101060438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).