4-[4-(2-hydroxypropyl)phenoxy]-1,1-dioxothiolan-3-ol

C13H18O5S — CID 115495876

IUPAC4-[4-(2-hydroxypropyl)phenoxy]-1,1-dioxothiolan-3-ol
SMILESCC(O)Cc1ccc(OC2CS(=O)(=O)CC2O)cc1
InChIInChI=1S/C13H18O5S/c1-9(14)6-10-2-4-11(5-3-10)18-13-8-19(16,17)7-12(13)15/h2-5,9,12-15H,6-8H2,1H3
InChIKeyIARVKGUZBPQNFK-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.15
Rot. Bonds4

About 4-[4-(2-hydroxypropyl)phenoxy]-1,1-dioxothiolan-3-ol

4-[4-(2-hydroxypropyl)phenoxy]-1,1-dioxothiolan-3-ol (PubChem CID 115495876) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-[4-(2-hydroxypropyl)phenoxy]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[4-(2-hydroxypropyl)phenoxy]-1,1-dioxothiolan-3-ol
PubChem CID115495876
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name4-[4-(2-hydroxypropyl)phenoxy]-1,1-dioxothiolan-3-ol
SMILESCC(O)Cc1ccc(OC2CS(=O)(=O)CC2O)cc1
InChIInChI=1S/C13H18O5S/c1-9(14)6-10-2-4-11(5-3-10)18-13-8-19(16,17)7-12(13)15/h2-5,9,12-15H,6-8H2,1H3
InChIKeyIARVKGUZBPQNFK-UHFFFAOYSA-N
XLogP0.15
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]propan-2-ol
CID 113323142
4-[4-[(tert-butylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol
CID 63062037
1-(4-cyclobutyloxyphenyl)propan-2-ol
CID 117295049
4-[4-[1-(ethylamino)propyl]phenoxy]-1,1-dioxothiolan-3-ol
CID 60889931
1-(4-cyclopentyloxyphenyl)propan-2-ol
CID 80502782
1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine
CID 117391642
4-[4-(1-aminoethyl)-3-fluorophenoxy]-1,1-dioxothiolan-3-ol
CID 107716005
3-[4-(2-hydroxypropyl)phenoxy]oxolan-2-one
CID 115496011
4-[3-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 60882599
1,1-dioxo-4-(4-piperazin-1-ylphenoxy)thiolan-3-ol
CID 115410748
1,1-dioxo-4-(2-propan-2-ylphenoxy)thiolan-3-ol
CID 60880293
4-[2-(hydroxymethyl)-5-methoxyphenoxy]-1,1-dioxothiolan-3-ol
CID 61268867

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxypropyl)phenoxy]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[4-(2-hydroxypropyl)phenoxy]-1,1-dioxothiolan-3-ol (CID 115495876) is 4-[4-(2-hydroxypropyl)phenoxy]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[4-(2-hydroxypropyl)phenoxy]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[4-(2-hydroxypropyl)phenoxy]-1,1-dioxothiolan-3-ol is CC(O)Cc1ccc(OC2CS(=O)(=O)CC2O)cc1.
What is the InChIKey of 4-[4-(2-hydroxypropyl)phenoxy]-1,1-dioxothiolan-3-ol?
The InChIKey is IARVKGUZBPQNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-9(14)6-10-2-4-11(5-3-10)18-13-8-19(16,17)7-12(13)15/h2-5,9,12-15H,6-8H2,1H3.
What are the key properties of 4-[4-(2-hydroxypropyl)phenoxy]-1,1-dioxothiolan-3-ol?
4-[4-(2-hydroxypropyl)phenoxy]-1,1-dioxothiolan-3-ol has a molecular weight of 286.35 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxypropyl)phenoxy]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 115495876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).