(4R)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane

C11H20O2S2 — CID 71423242

IUPAC(4R)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane
SMILESCC1(C)OCC[C@H](CC2SCCCS2)O1
InChIInChI=1S/C11H20O2S2/c1-11(2)12-5-4-9(13-11)8-10-14-6-3-7-15-10/h9-10H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyIUWANOTXUMEQDL-SECBINFHSA-N
MW248.41 g/mol
LogP3.11
Rot. Bonds2

About (4R)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane

(4R)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane (PubChem CID 71423242) has the molecular formula C11H20O2S2 and a molecular weight of 248.41 g/mol. Its IUPAC name is (4R)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name(4R)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane
PubChem CID71423242
Molecular FormulaC11H20O2S2
Molecular Weight248.41 g/mol
Exact Mass248.09
IUPAC Name(4R)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane
SMILESCC1(C)OCC[C@H](CC2SCCCS2)O1
InChIInChI=1S/C11H20O2S2/c1-11(2)12-5-4-9(13-11)8-10-14-6-3-7-15-10/h9-10H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyIUWANOTXUMEQDL-SECBINFHSA-N
XLogP3.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane?
The IUPAC name of (4R)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane (CID 71423242) is (4R)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane.
What is the SMILES notation for (4R)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane?
The canonical SMILES for (4R)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane is CC1(C)OCC[C@H](CC2SCCCS2)O1.
What is the InChIKey of (4R)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane?
The InChIKey is IUWANOTXUMEQDL-SECBINFHSA-N. The full InChI is InChI=1S/C11H20O2S2/c1-11(2)12-5-4-9(13-11)8-10-14-6-3-7-15-10/h9-10H,3-8H2,1-2H3/t9-/m1/s1.
What are the key properties of (4R)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane?
(4R)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane has a molecular weight of 248.41 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane is sourced from PubChem (CID 71423242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).