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

C9H16O5S — CID 115094551

IUPAC[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-dioxolan-4-yl]methanol
SMILESO=S1(=O)CCCC1CC1OCC(CO)O1
InChIInChI=1S/C9H16O5S/c10-5-7-6-13-9(14-7)4-8-2-1-3-15(8,11)12/h7-10H,1-6H2
InChIKeyDPYMIVJCPQNDEC-UHFFFAOYSA-N
MW236.29 g/mol
LogP-0.31
Rot. Bonds3

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

[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-dioxolan-4-yl]methanol (PubChem CID 115094551) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-dioxolan-4-yl]methanol
PubChem CID115094551
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-dioxolan-4-yl]methanol
SMILESO=S1(=O)CCCC1CC1OCC(CO)O1
InChIInChI=1S/C9H16O5S/c10-5-7-6-13-9(14-7)4-8-2-1-3-15(8,11)12/h7-10H,1-6H2
InChIKeyDPYMIVJCPQNDEC-UHFFFAOYSA-N
XLogP-0.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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,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
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)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolane-3-sulfonoperoxoate
CID 58747922
methyl 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolan-2-yl]ethanesulfonate
CID 89097680
methyl 2-[(2R,3S,5R)-3-hydroxy-5-methoxyoxolan-2-yl]ethanesulfonate
CID 146385308
1-Ethoxy-1-methoxyethanol;hexane-1,3-diol;thiolane 1,1-dioxide
CID 164035733
[(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-hydroxy-5-methoxyoxolan-3-yl] sulfate
CID 11696489
(2R,3S,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolane-3-sulfonoperoxoic acid
CID 58747923
1,1-Diethoxy-5-ethylsulfonylpentan-2-ol
CID 79496155

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-dioxolan-4-yl]methanol (CID 115094551) is [2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-dioxolan-4-yl]methanol is O=S1(=O)CCCC1CC1OCC(CO)O1.
What is the InChIKey of [2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-dioxolan-4-yl]methanol?
The InChIKey is DPYMIVJCPQNDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c10-5-7-6-13-9(14-7)4-8-2-1-3-15(8,11)12/h7-10H,1-6H2.
What are the key properties of [2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-dioxolan-4-yl]methanol?
[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-dioxolan-4-yl]methanol has a molecular weight of 236.29 g/mol, XLogP of -0.31, 3 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)methyl]-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 115094551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).