(2R,4R,5R)-5-methyl-2-phenyl-4-(phenylsulfanylmethyl)-1,3-dioxane

C18H20O2S — CID 15032891

IUPAC(2R,4R,5R)-5-methyl-2-phenyl-4-(phenylsulfanylmethyl)-1,3-dioxane
SMILESC[C@@H]1CO[C@@H](c2ccccc2)O[C@H]1CSc1ccccc1
InChIInChI=1S/C18H20O2S/c1-14-12-19-18(15-8-4-2-5-9-15)20-17(14)13-21-16-10-6-3-7-11-16/h2-11,14,17-18H,12-13H2,1H3/t14-,17+,18-/m1/s1
InChIKeyARNTWYCJURDMAA-FHLIZLRMSA-N
MW300.42 g/mol
LogP4.53
Rot. Bonds4

About (2R,4R,5R)-5-methyl-2-phenyl-4-(phenylsulfanylmethyl)-1,3-dioxane

(2R,4R,5R)-5-methyl-2-phenyl-4-(phenylsulfanylmethyl)-1,3-dioxane (PubChem CID 15032891) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is (2R,4R,5R)-5-methyl-2-phenyl-4-(phenylsulfanylmethyl)-1,3-dioxane.

Molecular Properties

Compound Name(2R,4R,5R)-5-methyl-2-phenyl-4-(phenylsulfanylmethyl)-1,3-dioxane
PubChem CID15032891
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name(2R,4R,5R)-5-methyl-2-phenyl-4-(phenylsulfanylmethyl)-1,3-dioxane
SMILESC[C@@H]1CO[C@@H](c2ccccc2)O[C@H]1CSc1ccccc1
InChIInChI=1S/C18H20O2S/c1-14-12-19-18(15-8-4-2-5-9-15)20-17(14)13-21-16-10-6-3-7-11-16/h2-11,14,17-18H,12-13H2,1H3/t14-,17+,18-/m1/s1
InChIKeyARNTWYCJURDMAA-FHLIZLRMSA-N
XLogP4.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-methyl-2-phenyl-4-(phenylsulfanylmethyl)-1,3-dioxane?
The IUPAC name of (2R,4R,5R)-5-methyl-2-phenyl-4-(phenylsulfanylmethyl)-1,3-dioxane (CID 15032891) is (2R,4R,5R)-5-methyl-2-phenyl-4-(phenylsulfanylmethyl)-1,3-dioxane.
What is the SMILES notation for (2R,4R,5R)-5-methyl-2-phenyl-4-(phenylsulfanylmethyl)-1,3-dioxane?
The canonical SMILES for (2R,4R,5R)-5-methyl-2-phenyl-4-(phenylsulfanylmethyl)-1,3-dioxane is C[C@@H]1CO[C@@H](c2ccccc2)O[C@H]1CSc1ccccc1.
What is the InChIKey of (2R,4R,5R)-5-methyl-2-phenyl-4-(phenylsulfanylmethyl)-1,3-dioxane?
The InChIKey is ARNTWYCJURDMAA-FHLIZLRMSA-N. The full InChI is InChI=1S/C18H20O2S/c1-14-12-19-18(15-8-4-2-5-9-15)20-17(14)13-21-16-10-6-3-7-11-16/h2-11,14,17-18H,12-13H2,1H3/t14-,17+,18-/m1/s1.
What are the key properties of (2R,4R,5R)-5-methyl-2-phenyl-4-(phenylsulfanylmethyl)-1,3-dioxane?
(2R,4R,5R)-5-methyl-2-phenyl-4-(phenylsulfanylmethyl)-1,3-dioxane has a molecular weight of 300.42 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-5-methyl-2-phenyl-4-(phenylsulfanylmethyl)-1,3-dioxane is sourced from PubChem (CID 15032891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).