(2S)-4-[(4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane

C15H28O4S2 — CID 163562421

IUPAC(2S)-4-[(4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane
SMILESCS[C@H](C)SCC[C@H]1OCCC(CC2OC(C)C(C)O2)O1
InChIInChI=1S/C15H28O4S2/c1-10-11(2)18-15(17-10)9-13-5-7-16-14(19-13)6-8-21-12(3)20-4/h10-15H,5-9H2,1-4H3/t10?,11?,12-,13?,14-,15?/m0/s1
InChIKeyFSIZJEJCEQWKML-HXLKAFCPSA-N
MW336.52 g/mol
LogP3.49
Rot. Bonds7

About (2S)-4-[(4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane

(2S)-4-[(4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane (PubChem CID 163562421) has the molecular formula C15H28O4S2 and a molecular weight of 336.52 g/mol. Its IUPAC name is (2S)-4-[(4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane.

Molecular Properties

Compound Name(2S)-4-[(4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane
PubChem CID163562421
Molecular FormulaC15H28O4S2
Molecular Weight336.52 g/mol
Exact Mass336.14
IUPAC Name(2S)-4-[(4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane
SMILESCS[C@H](C)SCC[C@H]1OCCC(CC2OC(C)C(C)O2)O1
InChIInChI=1S/C15H28O4S2/c1-10-11(2)18-15(17-10)9-13-5-7-16-14(19-13)6-8-21-12(3)20-4/h10-15H,5-9H2,1-4H3/t10?,11?,12-,13?,14-,15?/m0/s1
InChIKeyFSIZJEJCEQWKML-HXLKAFCPSA-N
XLogP3.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-Dithiolan-2-yl)butoxy]oxane
CID 10978289
(2S,3S,4S,5R,6S)-2-(1,3-dithiolan-2-yl)-6-methoxyoxane-3,4,5-triol
CID 14353192
(4S,5R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolane
CID 134974732
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
(1S,3R)-7-butoxy-3-methoxy-2-oxa-5-thiabicyclo[2.2.1]heptane
CID 68343866
2-(1,3-dithian-2-yl)-1-[(4S)-2-methyl-1,3-dioxolan-4-yl]ethanol;ethane
CID 142088113
2-[(3S)-thiolan-3-yl]oxyoxane
CID 10330123
2-[(3R)-thiolan-3-yl]oxyoxane
CID 10397609
(4S)-4-[2-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-1,3-dioxolane
CID 11322624
(4S,5R)-4-[(1R)-2,2-bis(ethylsulfanyl)-1-methoxyethyl]-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 11472802
2-[3-(1,3-Dithian-2-yl)propyl]-1,3-dioxolane
CID 11831374

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane?
The IUPAC name of (2S)-4-[(4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane (CID 163562421) is (2S)-4-[(4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane.
What is the SMILES notation for (2S)-4-[(4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane?
The canonical SMILES for (2S)-4-[(4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane is CS[C@H](C)SCC[C@H]1OCCC(CC2OC(C)C(C)O2)O1.
What is the InChIKey of (2S)-4-[(4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane?
The InChIKey is FSIZJEJCEQWKML-HXLKAFCPSA-N. The full InChI is InChI=1S/C15H28O4S2/c1-10-11(2)18-15(17-10)9-13-5-7-16-14(19-13)6-8-21-12(3)20-4/h10-15H,5-9H2,1-4H3/t10?,11?,12-,13?,14-,15?/m0/s1.
What are the key properties of (2S)-4-[(4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane?
(2S)-4-[(4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane has a molecular weight of 336.52 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane is sourced from PubChem (CID 163562421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).