2-(1,1-dioxothiolan-3-yl)-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol

C13H26O6S — CID 103185078

IUPAC2-(1,1-dioxothiolan-3-yl)-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol
SMILESCOCCCOCCC(CO)(CO)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H26O6S/c1-18-5-2-6-19-7-4-13(10-14,11-15)12-3-8-20(16,17)9-12/h12,14-15H,2-11H2,1H3
InChIKeyMCRAIRSFEMJIHX-UHFFFAOYSA-N
MW310.41 g/mol
LogP-0.16
Rot. Bonds10

About 2-(1,1-dioxothiolan-3-yl)-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol

2-(1,1-dioxothiolan-3-yl)-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol (PubChem CID 103185078) has the molecular formula C13H26O6S and a molecular weight of 310.41 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol
PubChem CID103185078
Molecular FormulaC13H26O6S
Molecular Weight310.41 g/mol
Exact Mass310.15
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol
SMILESCOCCCOCCC(CO)(CO)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H26O6S/c1-18-5-2-6-19-7-4-13(10-14,11-15)12-3-8-20(16,17)9-12/h12,14-15H,2-11H2,1H3
InChIKeyMCRAIRSFEMJIHX-UHFFFAOYSA-N
XLogP-0.16
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-chloro-2-(chloromethyl)-6-methoxyhexan-2-yl]thiolane 1,1-dioxide
CID 113437254
3-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]thiolane 1,1-dioxide
CID 103985286
3-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide
CID 112592545
2-cyclopentyl-2-(2-methoxyethyl)propane-1,3-diol
CID 112570934
2-(1,1-dioxothiolan-3-yl)-2-methylpentan-1-ol
CID 66025467
[(3S)-1,1-dioxothiolan-3-yl]-(3-methoxypropyl)azanium
CID 7128966
3-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]thiolane 1,1-dioxide
CID 83168418
3-[1-chloro-2-(chloromethyl)hexan-2-yl]thiolane 1,1-dioxide
CID 79447752
2-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
CID 79449722
2-(1,1-dioxothiolan-3-yl)-2-(oxolan-2-ylmethyl)propane-1,3-diol
CID 79450081
2-(1,1-dioxothiolan-3-yl)-4-(2-methoxyethoxy)butan-1-ol
CID 66024520
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyethoxy)-N-(2-methoxyethyl)acetamide
CID 103606749

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol (CID 103185078) is 2-(1,1-dioxothiolan-3-yl)-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol is COCCCOCCC(CO)(CO)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol?
The InChIKey is MCRAIRSFEMJIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O6S/c1-18-5-2-6-19-7-4-13(10-14,11-15)12-3-8-20(16,17)9-12/h12,14-15H,2-11H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol?
2-(1,1-dioxothiolan-3-yl)-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol has a molecular weight of 310.41 g/mol, XLogP of -0.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol is sourced from PubChem (CID 103185078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).