(4S,5S,6S)-4-(1,3-dithian-2-yl)-5-ethyl-2,2,6-trimethyl-1,3-dioxane

C13H24O2S2 — CID 101436469

IUPAC(4S,5S,6S)-4-(1,3-dithian-2-yl)-5-ethyl-2,2,6-trimethyl-1,3-dioxane
SMILESCC[C@H]1[C@H](C)OC(C)(C)O[C@@H]1C1SCCCS1
InChIInChI=1S/C13H24O2S2/c1-5-10-9(2)14-13(3,4)15-11(10)12-16-7-6-8-17-12/h9-12H,5-8H2,1-4H3/t9-,10-,11-/m0/s1
InChIKeyUSFDLZGUEBIQGU-DCAQKATOSA-N
MW276.47 g/mol
LogP3.75
Rot. Bonds2

About (4S,5S,6S)-4-(1,3-dithian-2-yl)-5-ethyl-2,2,6-trimethyl-1,3-dioxane

(4S,5S,6S)-4-(1,3-dithian-2-yl)-5-ethyl-2,2,6-trimethyl-1,3-dioxane (PubChem CID 101436469) has the molecular formula C13H24O2S2 and a molecular weight of 276.47 g/mol. Its IUPAC name is (4S,5S,6S)-4-(1,3-dithian-2-yl)-5-ethyl-2,2,6-trimethyl-1,3-dioxane.

Molecular Properties

Compound Name(4S,5S,6S)-4-(1,3-dithian-2-yl)-5-ethyl-2,2,6-trimethyl-1,3-dioxane
PubChem CID101436469
Molecular FormulaC13H24O2S2
Molecular Weight276.47 g/mol
Exact Mass276.12
IUPAC Name(4S,5S,6S)-4-(1,3-dithian-2-yl)-5-ethyl-2,2,6-trimethyl-1,3-dioxane
SMILESCC[C@H]1[C@H](C)OC(C)(C)O[C@@H]1C1SCCCS1
InChIInChI=1S/C13H24O2S2/c1-5-10-9(2)14-13(3,4)15-11(10)12-16-7-6-8-17-12/h9-12H,5-8H2,1-4H3/t9-,10-,11-/m0/s1
InChIKeyUSFDLZGUEBIQGU-DCAQKATOSA-N
XLogP3.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-4-(1,3-dithian-2-yl)-5-ethyl-2,2,6-trimethyl-1,3-dioxane?
The IUPAC name of (4S,5S,6S)-4-(1,3-dithian-2-yl)-5-ethyl-2,2,6-trimethyl-1,3-dioxane (CID 101436469) is (4S,5S,6S)-4-(1,3-dithian-2-yl)-5-ethyl-2,2,6-trimethyl-1,3-dioxane.
What is the SMILES notation for (4S,5S,6S)-4-(1,3-dithian-2-yl)-5-ethyl-2,2,6-trimethyl-1,3-dioxane?
The canonical SMILES for (4S,5S,6S)-4-(1,3-dithian-2-yl)-5-ethyl-2,2,6-trimethyl-1,3-dioxane is CC[C@H]1[C@H](C)OC(C)(C)O[C@@H]1C1SCCCS1.
What is the InChIKey of (4S,5S,6S)-4-(1,3-dithian-2-yl)-5-ethyl-2,2,6-trimethyl-1,3-dioxane?
The InChIKey is USFDLZGUEBIQGU-DCAQKATOSA-N. The full InChI is InChI=1S/C13H24O2S2/c1-5-10-9(2)14-13(3,4)15-11(10)12-16-7-6-8-17-12/h9-12H,5-8H2,1-4H3/t9-,10-,11-/m0/s1.
What are the key properties of (4S,5S,6S)-4-(1,3-dithian-2-yl)-5-ethyl-2,2,6-trimethyl-1,3-dioxane?
(4S,5S,6S)-4-(1,3-dithian-2-yl)-5-ethyl-2,2,6-trimethyl-1,3-dioxane has a molecular weight of 276.47 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-4-(1,3-dithian-2-yl)-5-ethyl-2,2,6-trimethyl-1,3-dioxane is sourced from PubChem (CID 101436469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).