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

C8H14O5S — CID 115094509

IUPAC[2-(1,1-dioxothiolan-2-yl)-1,3-dioxolan-4-yl]methanol
SMILESO=S1(=O)CCCC1C1OCC(CO)O1
InChIInChI=1S/C8H14O5S/c9-4-6-5-12-8(13-6)7-2-1-3-14(7,10)11/h6-9H,1-5H2
InChIKeyHAVKLTSPKOUJBQ-UHFFFAOYSA-N
MW222.26 g/mol
LogP-0.70
Rot. Bonds2

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

[2-(1,1-dioxothiolan-2-yl)-1,3-dioxolan-4-yl]methanol (PubChem CID 115094509) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is [2-(1,1-dioxothiolan-2-yl)-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[2-(1,1-dioxothiolan-2-yl)-1,3-dioxolan-4-yl]methanol
PubChem CID115094509
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name[2-(1,1-dioxothiolan-2-yl)-1,3-dioxolan-4-yl]methanol
SMILESO=S1(=O)CCCC1C1OCC(CO)O1
InChIInChI=1S/C8H14O5S/c9-4-6-5-12-8(13-6)7-2-1-3-14(7,10)11/h6-9H,1-5H2
InChIKeyHAVKLTSPKOUJBQ-UHFFFAOYSA-N
XLogP-0.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,3R,4S,5R)-3-methoxy-6,6-dioxo-2-oxa-6lambda6-thiabicyclo[3.2.0]heptan-4-ol
CID 21589201
[(2S,3S,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolan-3-yl] sulfate
CID 11530619
[(2S,3R,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolan-3-yl] sulfate
CID 12172448
[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanesulfonic acid
CID 18666966
(6-Hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanesulfonic acid
CID 18756971
(2R,3S,4R,5R)-2-(2-methylsulfonylethyl)-5-propan-2-yloxyoxolane-3,4-diol
CID 58214619
(2R,3S,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolane-3-sulfonoperoxoate
CID 58747922
[(5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanesulfonic acid
CID 91181553
[(2S,3S,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolan-3-yl] hydrogen sulfate
CID 11530620
[(2S,3R,4R,5S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolan-3-yl] sulfate
CID 11639124
[(2S,3R,4R,5S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolan-3-yl] hydrogen sulfate
CID 11639125
[(2S,3R,4R,5S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methoxyoxolan-3-yl] sulfate
CID 11696489

Frequently Asked Questions

What is the IUPAC name of [2-(1,1-dioxothiolan-2-yl)-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [2-(1,1-dioxothiolan-2-yl)-1,3-dioxolan-4-yl]methanol (CID 115094509) is [2-(1,1-dioxothiolan-2-yl)-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [2-(1,1-dioxothiolan-2-yl)-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [2-(1,1-dioxothiolan-2-yl)-1,3-dioxolan-4-yl]methanol is O=S1(=O)CCCC1C1OCC(CO)O1.
What is the InChIKey of [2-(1,1-dioxothiolan-2-yl)-1,3-dioxolan-4-yl]methanol?
The InChIKey is HAVKLTSPKOUJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c9-4-6-5-12-8(13-6)7-2-1-3-14(7,10)11/h6-9H,1-5H2.
What are the key properties of [2-(1,1-dioxothiolan-2-yl)-1,3-dioxolan-4-yl]methanol?
[2-(1,1-dioxothiolan-2-yl)-1,3-dioxolan-4-yl]methanol has a molecular weight of 222.26 g/mol, XLogP of -0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-dioxothiolan-2-yl)-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 115094509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).