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

C10H18O5S — CID 115094572

IUPAC[2-[(1,1-dioxothian-2-yl)methyl]-1,3-dioxolan-4-yl]methanol
SMILESO=S1(=O)CCCCC1CC1OCC(CO)O1
InChIInChI=1S/C10H18O5S/c11-6-8-7-14-10(15-8)5-9-3-1-2-4-16(9,12)13/h8-11H,1-7H2
InChIKeyTWUUMKHYHLEYQC-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.08
Rot. Bonds3

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

[2-[(1,1-dioxothian-2-yl)methyl]-1,3-dioxolan-4-yl]methanol (PubChem CID 115094572) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is [2-[(1,1-dioxothian-2-yl)methyl]-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[2-[(1,1-dioxothian-2-yl)methyl]-1,3-dioxolan-4-yl]methanol
PubChem CID115094572
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name[2-[(1,1-dioxothian-2-yl)methyl]-1,3-dioxolan-4-yl]methanol
SMILESO=S1(=O)CCCCC1CC1OCC(CO)O1
InChIInChI=1S/C10H18O5S/c11-6-8-7-14-10(15-8)5-9-3-1-2-4-16(9,12)13/h8-11H,1-7H2
InChIKeyTWUUMKHYHLEYQC-UHFFFAOYSA-N
XLogP0.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,4R,5R)-2-(2-methylsulfonylethyl)-5-propan-2-yloxyoxolane-3,4-diol
CID 58214619
(2R,3R,4R,6S)-6-(2-methylsulfonylethyl)-2-propan-2-yloxyoxane-3,4-diol
CID 58214731
(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
2-[[4-(1,3-Dioxan-2-ylmethoxymethyl)-1,3-dioxolan-2-yl]methyl]-5-methylthiolane 1,1-dioxide
CID 126728040
(3S,4S,6S)-6-(2-methylsulfonylethyl)oxane-2,3,4-triol
CID 167491186
(2S,3S,4S,5R,6S)-2-(hexylsulfonylmethyl)-6-methoxyoxane-3,4,5-triol
CID 15690335
(2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfonylmethyl)oxane-3,4,5-triol
CID 15690336
(2R,3S,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxane-3-sulfonoperoxoic acid
CID 58747848
(2R,3R,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxane-3-sulfonoperoxoic acid
CID 58747850
(3aR,4S,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-(methylsulfonylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 100922279
1-(1,3-Dioxolan-2-yl)-5-methylsulfonylpentan-2-ol
CID 103547389

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothian-2-yl)methyl]-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [2-[(1,1-dioxothian-2-yl)methyl]-1,3-dioxolan-4-yl]methanol (CID 115094572) is [2-[(1,1-dioxothian-2-yl)methyl]-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [2-[(1,1-dioxothian-2-yl)methyl]-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [2-[(1,1-dioxothian-2-yl)methyl]-1,3-dioxolan-4-yl]methanol is O=S1(=O)CCCCC1CC1OCC(CO)O1.
What is the InChIKey of [2-[(1,1-dioxothian-2-yl)methyl]-1,3-dioxolan-4-yl]methanol?
The InChIKey is TWUUMKHYHLEYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c11-6-8-7-14-10(15-8)5-9-3-1-2-4-16(9,12)13/h8-11H,1-7H2.
What are the key properties of [2-[(1,1-dioxothian-2-yl)methyl]-1,3-dioxolan-4-yl]methanol?
[2-[(1,1-dioxothian-2-yl)methyl]-1,3-dioxolan-4-yl]methanol has a molecular weight of 250.32 g/mol, XLogP of 0.08, 3 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)methyl]-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 115094572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).