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

C9H16O5S — CID 115094427

IUPAC[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]methanol
SMILESO=S1(=O)CCC(C2OCC(CO)O2)CC1
InChIInChI=1S/C9H16O5S/c10-5-8-6-13-9(14-8)7-1-3-15(11,12)4-2-7/h7-10H,1-6H2
InChIKeyQQFNQISUBVKHCJ-UHFFFAOYSA-N
MW236.29 g/mol
LogP-0.46
Rot. Bonds2

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

[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]methanol (PubChem CID 115094427) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is [2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]methanol
PubChem CID115094427
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]methanol
SMILESO=S1(=O)CCC(C2OCC(CO)O2)CC1
InChIInChI=1S/C9H16O5S/c10-5-8-6-13-9(14-8)7-1-3-15(11,12)4-2-7/h7-10H,1-6H2
InChIKeyQQFNQISUBVKHCJ-UHFFFAOYSA-N
XLogP-0.46
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 ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,4S)-2-cyclopropyl-2-(methylsulfonylmethyl)-1,3-dioxolan-4-yl]methanol
CID 97628685
[(2S,4S)-2-cyclopropyl-2-(methylsulfonylmethyl)-1,3-dioxolan-4-yl]methanol
CID 97628686
[(2R,4R)-2-cyclopropyl-2-(methylsulfonylmethyl)-1,3-dioxolan-4-yl]methanol
CID 97628687
[(2S,4R)-2-cyclopropyl-2-(methylsulfonylmethyl)-1,3-dioxolan-4-yl]methanol
CID 97628688
[(2R,4S)-2-cyclopropyl-2-(ethylsulfonylmethyl)-1,3-dioxolan-4-yl]methanol
CID 97628755
[(2S,4S)-2-cyclopropyl-2-(ethylsulfonylmethyl)-1,3-dioxolan-4-yl]methanol
CID 97628756
[(2R,4R)-2-cyclopropyl-2-(ethylsulfonylmethyl)-1,3-dioxolan-4-yl]methanol
CID 97628757
[(2S,4R)-2-cyclopropyl-2-(ethylsulfonylmethyl)-1,3-dioxolan-4-yl]methanol
CID 97628758
(2-Cyclopropyl-2-methanesulfonylmethyl-[1,3]dioxolan-4-yl)-methanol
CID 102567468
(2-Cyclopropyl-2-ethanesulfonylmethyl-[1,3]dioxolan-4-yl)-methanol
CID 102567486
[2-(1,1-Dioxothiolan-3-yl)-1,3-dioxolan-4-yl]methanol
CID 115094408
[2-(Thian-4-yl)-1,3-dioxolan-4-yl]methanol
CID 115094429

Frequently Asked Questions

What is the IUPAC name of [2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]methanol (CID 115094427) is [2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]methanol is O=S1(=O)CCC(C2OCC(CO)O2)CC1.
What is the InChIKey of [2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]methanol?
The InChIKey is QQFNQISUBVKHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c10-5-8-6-13-9(14-8)7-1-3-15(11,12)4-2-7/h7-10H,1-6H2.
What are the key properties of [2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]methanol?
[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]methanol has a molecular weight of 236.29 g/mol, XLogP of -0.46, 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-4-yl)-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 115094427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).