2-(2-pentylsulfanylethyl)-1,3-dioxane

C11H22O2S — CID 103912380

IUPAC2-(2-pentylsulfanylethyl)-1,3-dioxane
SMILESCCCCCSCCC1OCCCO1
InChIInChI=1S/C11H22O2S/c1-2-3-4-9-14-10-6-11-12-7-5-8-13-11/h11H,2-10H2,1H3
InChIKeySWTGADCNHWBUTA-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.06
Rot. Bonds7

About 2-(2-pentylsulfanylethyl)-1,3-dioxane

2-(2-pentylsulfanylethyl)-1,3-dioxane (PubChem CID 103912380) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is 2-(2-pentylsulfanylethyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(2-pentylsulfanylethyl)-1,3-dioxane
PubChem CID103912380
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name2-(2-pentylsulfanylethyl)-1,3-dioxane
SMILESCCCCCSCCC1OCCCO1
InChIInChI=1S/C11H22O2S/c1-2-3-4-9-14-10-6-11-12-7-5-8-13-11/h11H,2-10H2,1H3
InChIKeySWTGADCNHWBUTA-UHFFFAOYSA-N
XLogP3.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-N,N-diethylethanamine
CID 66474168
2-(14-hexylsulfanyltetradecyl)oxane
CID 23326746
2-(2-bromoethyl)-1,3-dioxane;pentane
CID 174799971
1-decylsulfanyldecane;hydrofluoride
CID 174965550
2-heptylsulfanylethylcyclohexane
CID 557257
3-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-2-methylpropan-1-ol
CID 66474169
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910

Frequently Asked Questions

What is the IUPAC name of 2-(2-pentylsulfanylethyl)-1,3-dioxane?
The IUPAC name of 2-(2-pentylsulfanylethyl)-1,3-dioxane (CID 103912380) is 2-(2-pentylsulfanylethyl)-1,3-dioxane.
What is the SMILES notation for 2-(2-pentylsulfanylethyl)-1,3-dioxane?
The canonical SMILES for 2-(2-pentylsulfanylethyl)-1,3-dioxane is CCCCCSCCC1OCCCO1.
What is the InChIKey of 2-(2-pentylsulfanylethyl)-1,3-dioxane?
The InChIKey is SWTGADCNHWBUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-2-3-4-9-14-10-6-11-12-7-5-8-13-11/h11H,2-10H2,1H3.
What are the key properties of 2-(2-pentylsulfanylethyl)-1,3-dioxane?
2-(2-pentylsulfanylethyl)-1,3-dioxane has a molecular weight of 218.36 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pentylsulfanylethyl)-1,3-dioxane is sourced from PubChem (CID 103912380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).