(4R,5S)-4-[(2R)-1-(benzenesulfinyl)propan-2-yl]-5-ethyl-2,2-dimethyl-1,3-dioxane

C17H26O3S — CID 10990549

IUPAC(4R,5S)-4-[(2R)-1-(benzenesulfinyl)propan-2-yl]-5-ethyl-2,2-dimethyl-1,3-dioxane
SMILESCC[C@H]1COC(C)(C)O[C@H]1[C@@H](C)CS(=O)c1ccccc1
InChIInChI=1S/C17H26O3S/c1-5-14-11-19-17(3,4)20-16(14)13(2)12-21(18)15-9-7-6-8-10-15/h6-10,13-14,16H,5,11-12H2,1-4H3/t13-,14-,16-,21?/m0/s1
InChIKeyCMFYZQFBCNSTJS-QZCDYUCJSA-N
MW310.46 g/mol
LogP3.61
Rot. Bonds5

About (4R,5S)-4-[(2R)-1-(benzenesulfinyl)propan-2-yl]-5-ethyl-2,2-dimethyl-1,3-dioxane

(4R,5S)-4-[(2R)-1-(benzenesulfinyl)propan-2-yl]-5-ethyl-2,2-dimethyl-1,3-dioxane (PubChem CID 10990549) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is (4R,5S)-4-[(2R)-1-(benzenesulfinyl)propan-2-yl]-5-ethyl-2,2-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name(4R,5S)-4-[(2R)-1-(benzenesulfinyl)propan-2-yl]-5-ethyl-2,2-dimethyl-1,3-dioxane
PubChem CID10990549
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Name(4R,5S)-4-[(2R)-1-(benzenesulfinyl)propan-2-yl]-5-ethyl-2,2-dimethyl-1,3-dioxane
SMILESCC[C@H]1COC(C)(C)O[C@H]1[C@@H](C)CS(=O)c1ccccc1
InChIInChI=1S/C17H26O3S/c1-5-14-11-19-17(3,4)20-16(14)13(2)12-21(18)15-9-7-6-8-10-15/h6-10,13-14,16H,5,11-12H2,1-4H3/t13-,14-,16-,21?/m0/s1
InChIKeyCMFYZQFBCNSTJS-QZCDYUCJSA-N
XLogP3.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4R,5S)-4-[(2R)-1-(benzenesulfinyl)propan-2-yl]-5-ethyl-2,2-dimethyl-1,3-dioxane with MolForge

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Related Compounds

4-Methyl-2-(phenylthio)tetrahydro-2H-pyran
CID 361775
(2R,3S)-6-(benzenesulfonyl)-2,3-dimethyloxane
CID 14446823
2-Fluoro-4-methoxy-5,6-dimethyl-3-phenylsulfanyloxane
CID 18729283
2H-Pyran, 2-[1,1-dimethyl-3-(phenylsulfonyl)propoxy]tetrahydro-
CID 11045209
(5S,6S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane
CID 9973667
[(2R,3S)-3-(methoxymethoxy)-2,4-dimethylpentyl]sulfonylbenzene
CID 10425254
(2S,4S,6R)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 10471396
(4S)-4-(benzenesulfonylmethyl)-2,2,4,6,6-pentamethyl-1,3-dioxane
CID 10567116
(4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane
CID 10753455
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane
CID 10939278
(2R,4R)-6-(benzenesulfonylmethyl)-4-methyl-2-propan-2-yloxy-3,4-dihydro-2H-pyran
CID 11109689
(4R)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11832967

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[(2R)-1-(benzenesulfinyl)propan-2-yl]-5-ethyl-2,2-dimethyl-1,3-dioxane?
The IUPAC name of (4R,5S)-4-[(2R)-1-(benzenesulfinyl)propan-2-yl]-5-ethyl-2,2-dimethyl-1,3-dioxane (CID 10990549) is (4R,5S)-4-[(2R)-1-(benzenesulfinyl)propan-2-yl]-5-ethyl-2,2-dimethyl-1,3-dioxane.
What is the SMILES notation for (4R,5S)-4-[(2R)-1-(benzenesulfinyl)propan-2-yl]-5-ethyl-2,2-dimethyl-1,3-dioxane?
The canonical SMILES for (4R,5S)-4-[(2R)-1-(benzenesulfinyl)propan-2-yl]-5-ethyl-2,2-dimethyl-1,3-dioxane is CC[C@H]1COC(C)(C)O[C@H]1[C@@H](C)CS(=O)c1ccccc1.
What is the InChIKey of (4R,5S)-4-[(2R)-1-(benzenesulfinyl)propan-2-yl]-5-ethyl-2,2-dimethyl-1,3-dioxane?
The InChIKey is CMFYZQFBCNSTJS-QZCDYUCJSA-N. The full InChI is InChI=1S/C17H26O3S/c1-5-14-11-19-17(3,4)20-16(14)13(2)12-21(18)15-9-7-6-8-10-15/h6-10,13-14,16H,5,11-12H2,1-4H3/t13-,14-,16-,21?/m0/s1.
What are the key properties of (4R,5S)-4-[(2R)-1-(benzenesulfinyl)propan-2-yl]-5-ethyl-2,2-dimethyl-1,3-dioxane?
(4R,5S)-4-[(2R)-1-(benzenesulfinyl)propan-2-yl]-5-ethyl-2,2-dimethyl-1,3-dioxane has a molecular weight of 310.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[(2R)-1-(benzenesulfinyl)propan-2-yl]-5-ethyl-2,2-dimethyl-1,3-dioxane is sourced from PubChem (CID 10990549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).