(4R,5S)-4-ethyl-2,2-dimethyl-5-[3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane

C15H28O2S2 — CID 11023121

IUPAC(4R,5S)-4-ethyl-2,2-dimethyl-5-[3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane
SMILESCC[C@H]1OC(C)(C)O[C@H]1CCCC1(C)SCCCS1
InChIInChI=1S/C15H28O2S2/c1-5-12-13(17-14(2,3)16-12)8-6-9-15(4)18-10-7-11-19-15/h12-13H,5-11H2,1-4H3/t12-,13+/m1/s1
InChIKeyYHBKMKTYHRLTFO-OLZOCXBDSA-N
MW304.52 g/mol
LogP4.67
Rot. Bonds5

About (4R,5S)-4-ethyl-2,2-dimethyl-5-[3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane

(4R,5S)-4-ethyl-2,2-dimethyl-5-[3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane (PubChem CID 11023121) has the molecular formula C15H28O2S2 and a molecular weight of 304.52 g/mol. Its IUPAC name is (4R,5S)-4-ethyl-2,2-dimethyl-5-[3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5S)-4-ethyl-2,2-dimethyl-5-[3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane
PubChem CID11023121
Molecular FormulaC15H28O2S2
Molecular Weight304.52 g/mol
Exact Mass304.15
IUPAC Name(4R,5S)-4-ethyl-2,2-dimethyl-5-[3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane
SMILESCC[C@H]1OC(C)(C)O[C@H]1CCCC1(C)SCCCS1
InChIInChI=1S/C15H28O2S2/c1-5-12-13(17-14(2,3)16-12)8-6-9-15(4)18-10-7-11-19-15/h12-13H,5-11H2,1-4H3/t12-,13+/m1/s1
InChIKeyYHBKMKTYHRLTFO-OLZOCXBDSA-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,5S)-4-ethyl-2,2-dimethyl-5-[3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-Dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane
CID 11053597
(1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol
CID 14444541
(3S)-3-[3-(1,3-dithian-2-yl)propyl]-1,4-dioxaspiro[4.5]decane
CID 134878056
(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
2-[(2R,4S)-5-(1,3-dithian-2-yl)-4-methylpentan-2-yl]-2-methyl-1,3-dioxolane
CID 138976453
(4R,5R)-4-[(1R)-1,2-dimethoxyethyl]-5-[(1R)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolane
CID 10361566
2-[2-[2-(2,2-Dimethoxyethyl)-1,3-dithian-2-yl]ethyl]-2-methyl-1,3-dioxolane
CID 11638375
(4S)-4-[(1S,3S)-4-(1,3-dithian-2-yl)-1,3-dimethoxybutyl]-2,2-dimethyl-1,3-dioxolane
CID 21636748
2-Deoxy-3,4:5,6-di-O-isopropylidene-D-arabino-hexose propane-1,3-diyl dithioacetal
CID 74602964
2,2-Dimethyl-4-(5-methylsulfanylpentyl)-1,3-dioxolane
CID 134238844
(3R)-3-(1-ethylsulfanylethyl)-1,4-dioxaspiro[4.5]decane
CID 134443100

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-ethyl-2,2-dimethyl-5-[3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane?
The IUPAC name of (4R,5S)-4-ethyl-2,2-dimethyl-5-[3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane (CID 11023121) is (4R,5S)-4-ethyl-2,2-dimethyl-5-[3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane.
What is the SMILES notation for (4R,5S)-4-ethyl-2,2-dimethyl-5-[3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane?
The canonical SMILES for (4R,5S)-4-ethyl-2,2-dimethyl-5-[3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane is CC[C@H]1OC(C)(C)O[C@H]1CCCC1(C)SCCCS1.
What is the InChIKey of (4R,5S)-4-ethyl-2,2-dimethyl-5-[3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane?
The InChIKey is YHBKMKTYHRLTFO-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H28O2S2/c1-5-12-13(17-14(2,3)16-12)8-6-9-15(4)18-10-7-11-19-15/h12-13H,5-11H2,1-4H3/t12-,13+/m1/s1.
What are the key properties of (4R,5S)-4-ethyl-2,2-dimethyl-5-[3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane?
(4R,5S)-4-ethyl-2,2-dimethyl-5-[3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane 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,5S)-4-ethyl-2,2-dimethyl-5-[3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane is sourced from PubChem (CID 11023121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).