[2-(1,1-dioxothian-2-yl)-1,3-dioxolan-4-yl]methanol

C9H16O5S — CID 115094530

IUPAC[2-(1,1-dioxothian-2-yl)-1,3-dioxolan-4-yl]methanol
SMILESO=S1(=O)CCCCC1C1OCC(CO)O1
InChIInChI=1S/C9H16O5S/c10-5-7-6-13-9(14-7)8-3-1-2-4-15(8,11)12/h7-10H,1-6H2
InChIKeyADRFIGKOLXZIQA-UHFFFAOYSA-N
MW236.29 g/mol
LogP-0.31
Rot. Bonds2

About [2-(1,1-dioxothian-2-yl)-1,3-dioxolan-4-yl]methanol

[2-(1,1-dioxothian-2-yl)-1,3-dioxolan-4-yl]methanol (PubChem CID 115094530) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is [2-(1,1-dioxothian-2-yl)-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[2-(1,1-dioxothian-2-yl)-1,3-dioxolan-4-yl]methanol
PubChem CID115094530
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name[2-(1,1-dioxothian-2-yl)-1,3-dioxolan-4-yl]methanol
SMILESO=S1(=O)CCCCC1C1OCC(CO)O1
InChIInChI=1S/C9H16O5S/c10-5-7-6-13-9(14-7)8-3-1-2-4-15(8,11)12/h7-10H,1-6H2
InChIKeyADRFIGKOLXZIQA-UHFFFAOYSA-N
XLogP-0.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3S,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxan-3-yl] sulfate
CID 11545622
[(2S,3R,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxan-3-yl] sulfate
CID 11703850
methyl 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-propan-2-yloxyoxolan-2-yl]ethanesulfonate
CID 57893153
(2R,3S,4R,5R)-2-(2-methylsulfonylethyl)-5-propan-2-yloxyoxolane-3,4-diol
CID 58214619
(2R,3S,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxane-3-sulfonoperoxoate
CID 58747847
(2R,3R,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxane-3-sulfonoperoxoate
CID 58747849
(2R,4R,5R)-5-[(2R,3S,5S)-3,4-dihydroxy-5-(methylsulfinylmethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 58969911
(2S,4R,5S)-5-[(2S,3S,5S)-3,4-dihydroxy-5-(methylsulfinylmethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 71165820
(2S,4R,5S)-5-[(2S,4S,5S)-3,4-dihydroxy-5-(methylsulfinylmethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 71167371
[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethanesulfonic acid
CID 72547611
2,2-bis(ethylsulfonyl)butane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 88690617
methyl 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolan-2-yl]ethanesulfonate
CID 89097680

Frequently Asked Questions

What is the IUPAC name of [2-(1,1-dioxothian-2-yl)-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [2-(1,1-dioxothian-2-yl)-1,3-dioxolan-4-yl]methanol (CID 115094530) is [2-(1,1-dioxothian-2-yl)-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [2-(1,1-dioxothian-2-yl)-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [2-(1,1-dioxothian-2-yl)-1,3-dioxolan-4-yl]methanol is O=S1(=O)CCCCC1C1OCC(CO)O1.
What is the InChIKey of [2-(1,1-dioxothian-2-yl)-1,3-dioxolan-4-yl]methanol?
The InChIKey is ADRFIGKOLXZIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c10-5-7-6-13-9(14-7)8-3-1-2-4-15(8,11)12/h7-10H,1-6H2.
What are the key properties of [2-(1,1-dioxothian-2-yl)-1,3-dioxolan-4-yl]methanol?
[2-(1,1-dioxothian-2-yl)-1,3-dioxolan-4-yl]methanol has a molecular weight of 236.29 g/mol, XLogP of -0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-dioxothian-2-yl)-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 115094530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).