2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane

C9H18O2S2 — CID 154991037

IUPAC2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane
SMILESCS[C@H](C)SCCC1OCCCO1
InChIInChI=1S/C9H18O2S2/c1-8(12-2)13-7-4-9-10-5-3-6-11-9/h8-9H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyZMUBJRAGXJCSQU-QMMMGPOBSA-N
MW222.37 g/mol
LogP2.58
Rot. Bonds5

About 2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane

2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane (PubChem CID 154991037) has the molecular formula C9H18O2S2 and a molecular weight of 222.37 g/mol. Its IUPAC name is 2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane
PubChem CID154991037
Molecular FormulaC9H18O2S2
Molecular Weight222.37 g/mol
Exact Mass222.07
IUPAC Name2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane
SMILESCS[C@H](C)SCCC1OCCCO1
InChIInChI=1S/C9H18O2S2/c1-8(12-2)13-7-4-9-10-5-3-6-11-9/h8-9H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyZMUBJRAGXJCSQU-QMMMGPOBSA-N
XLogP2.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-Dimethoxyethyl)-1,3-dithiane
CID 13167015
2-[3-(1-Ethoxyethoxy)propyl][1,3]dithiane
CID 600786
2-(2,2-Diethoxyethyl)-1,3-dithiane
CID 13192745
(1-Ethoxy-3-ethylsulfanyl-1-methoxy-3-methylsulfanyl-3-propoxypropyl) thiohypofluorite
CID 154004790
trans-2-t-Butyl-5-(t-butylthio)-1,3-dioxane
CID 13841259
CID 13952911
CID 13952911
trans-2-t-Butyl-5-(methylthio)-1,3-dioxane
CID 129868390
CID 134895223
CID 134895223
2,4,6-Triethyl-[1,3,5]dioxathiane, stereoisomer 1
CID 91750809
1,3-Dithiane, 2-[4-(1-ethoxyethoxy)butyl]
CID 576633
1-(2,2-Diethoxyethylsulfanyl)propane
CID 12356801
1-(2,2-Diethoxyethylsulfanyl)butane
CID 12726339

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane?
The IUPAC name of 2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane (CID 154991037) is 2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane.
What is the SMILES notation for 2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane?
The canonical SMILES for 2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane is CS[C@H](C)SCCC1OCCCO1.
What is the InChIKey of 2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane?
The InChIKey is ZMUBJRAGXJCSQU-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18O2S2/c1-8(12-2)13-7-4-9-10-5-3-6-11-9/h8-9H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of 2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane?
2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane has a molecular weight of 222.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane is sourced from PubChem (CID 154991037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).