2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol

C11H20O3S — CID 117168641

IUPAC2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol
SMILESOCCC1COC(CC2CCSCC2)O1
InChIInChI=1S/C11H20O3S/c12-4-1-10-8-13-11(14-10)7-9-2-5-15-6-3-9/h9-12H,1-8H2
InChIKeyMCPSRGVTYSNUCR-UHFFFAOYSA-N
MW232.34 g/mol
LogP1.64
Rot. Bonds4

About 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol

2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol (PubChem CID 117168641) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol
PubChem CID117168641
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol
SMILESOCCC1COC(CC2CCSCC2)O1
InChIInChI=1S/C11H20O3S/c12-4-1-10-8-13-11(14-10)7-9-2-5-15-6-3-9/h9-12H,1-8H2
InChIKeyMCPSRGVTYSNUCR-UHFFFAOYSA-N
XLogP1.64
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,4R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(1,3-dithian-2-yl)pentan-3-ol
CID 13874752
(2S,3S,4S,5S)-4-(1,3-dithian-2-yl)-5-(hydroxymethyl)-2-methoxyoxolan-3-ol
CID 134985915
[(6R,10R)-6-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methanol
CID 102211463
[(6S,10R)-6-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methanol
CID 102211465
5-(Diethoxymethyl)-4-(hydroxymethyl)thiolan-3-ol
CID 20364814
1,4-Dioxa-8-thiaspiro[4.5]decan-6-ylmethanol
CID 10987066
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86342870
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol
CID 86342871
[(6S,10S)-6-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-10-yl]methanol
CID 102211464
[2-(1,1-Dioxothian-4-yl)-1,3-dioxolan-4-yl]methanol
CID 115094427
[2-(Thian-4-yl)-1,3-dioxolan-4-yl]methanol
CID 115094429
[2-(Thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 115094450

Frequently Asked Questions

What is the IUPAC name of 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol (CID 117168641) is 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol is OCCC1COC(CC2CCSCC2)O1.
What is the InChIKey of 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol?
The InChIKey is MCPSRGVTYSNUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c12-4-1-10-8-13-11(14-10)7-9-2-5-15-6-3-9/h9-12H,1-8H2.
What are the key properties of 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol?
2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol has a molecular weight of 232.34 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 117168641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).