(4R,6R)-4-[3-(1,3-dithian-2-yl)propyl]-6-ethyl-2,2-dimethyl-1,3-dioxane

C15H28O2S2 — CID 25107816

IUPAC(4R,6R)-4-[3-(1,3-dithian-2-yl)propyl]-6-ethyl-2,2-dimethyl-1,3-dioxane
SMILESCC[C@@H]1C[C@@H](CCCC2SCCCS2)OC(C)(C)O1
InChIInChI=1S/C15H28O2S2/c1-4-12-11-13(17-15(2,3)16-12)7-5-8-14-18-9-6-10-19-14/h12-14H,4-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyDMLFHRBOMMOVBI-CHWSQXEVSA-N
MW304.52 g/mol
LogP4.67
Rot. Bonds5

About (4R,6R)-4-[3-(1,3-dithian-2-yl)propyl]-6-ethyl-2,2-dimethyl-1,3-dioxane

(4R,6R)-4-[3-(1,3-dithian-2-yl)propyl]-6-ethyl-2,2-dimethyl-1,3-dioxane (PubChem CID 25107816) has the molecular formula C15H28O2S2 and a molecular weight of 304.52 g/mol. Its IUPAC name is (4R,6R)-4-[3-(1,3-dithian-2-yl)propyl]-6-ethyl-2,2-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name(4R,6R)-4-[3-(1,3-dithian-2-yl)propyl]-6-ethyl-2,2-dimethyl-1,3-dioxane
PubChem CID25107816
Molecular FormulaC15H28O2S2
Molecular Weight304.52 g/mol
Exact Mass304.15
IUPAC Name(4R,6R)-4-[3-(1,3-dithian-2-yl)propyl]-6-ethyl-2,2-dimethyl-1,3-dioxane
SMILESCC[C@@H]1C[C@@H](CCCC2SCCCS2)OC(C)(C)O1
InChIInChI=1S/C15H28O2S2/c1-4-12-11-13(17-15(2,3)16-12)7-5-8-14-18-9-6-10-19-14/h12-14H,4-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyDMLFHRBOMMOVBI-CHWSQXEVSA-N
XLogP4.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.52
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,6R)-4-[3-(1,3-dithian-2-yl)propyl]-6-ethyl-2,2-dimethyl-1,3-dioxane with MolForge

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Related Compounds

(4S)-4-[(2R)-1-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxane
CID 11957838
(4R,5S,6S)-4-butan-2-yl-6-(1,3-dithian-2-ylmethyl)-2,2,5-trimethyl-1,3-dioxane
CID 13969348
(2S)-2-[2-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]ethyl]oxirane
CID 134937331
(7R,9R)-9-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecane
CID 135030978
(4aS,8aS)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d][1,3]dioxine
CID 10921296
4-(1,3-Dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane
CID 71327742
2-(1,7-Dithiaspiro[5.5]undecan-4-yloxymethoxy)ethyl-trimethylsilane
CID 10314863
(4R,5S)-4-ethyl-2,2-dimethyl-5-[3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane
CID 11023121
2-[2-(2-Methoxypropan-2-yloxy)octyl]-1,3-dithiane
CID 15731241
(4R)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane
CID 71423242
O-ethyl (2-pentyl-1,7-dioxaspiro[5.5]undecan-3-yl)sulfanylmethanethioate
CID 102080624

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-4-[3-(1,3-dithian-2-yl)propyl]-6-ethyl-2,2-dimethyl-1,3-dioxane?
The IUPAC name of (4R,6R)-4-[3-(1,3-dithian-2-yl)propyl]-6-ethyl-2,2-dimethyl-1,3-dioxane (CID 25107816) is (4R,6R)-4-[3-(1,3-dithian-2-yl)propyl]-6-ethyl-2,2-dimethyl-1,3-dioxane.
What is the SMILES notation for (4R,6R)-4-[3-(1,3-dithian-2-yl)propyl]-6-ethyl-2,2-dimethyl-1,3-dioxane?
The canonical SMILES for (4R,6R)-4-[3-(1,3-dithian-2-yl)propyl]-6-ethyl-2,2-dimethyl-1,3-dioxane is CC[C@@H]1C[C@@H](CCCC2SCCCS2)OC(C)(C)O1.
What is the InChIKey of (4R,6R)-4-[3-(1,3-dithian-2-yl)propyl]-6-ethyl-2,2-dimethyl-1,3-dioxane?
The InChIKey is DMLFHRBOMMOVBI-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H28O2S2/c1-4-12-11-13(17-15(2,3)16-12)7-5-8-14-18-9-6-10-19-14/h12-14H,4-11H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of (4R,6R)-4-[3-(1,3-dithian-2-yl)propyl]-6-ethyl-2,2-dimethyl-1,3-dioxane?
(4R,6R)-4-[3-(1,3-dithian-2-yl)propyl]-6-ethyl-2,2-dimethyl-1,3-dioxane has a molecular weight of 304.52 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-4-[3-(1,3-dithian-2-yl)propyl]-6-ethyl-2,2-dimethyl-1,3-dioxane is sourced from PubChem (CID 25107816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).