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

C11H20O3S — CID 117168447

IUPAC2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C2CCSCC2)OCC(CCO)O1
InChIInChI=1S/C11H20O3S/c1-11(9-3-6-15-7-4-9)13-8-10(14-11)2-5-12/h9-10,12H,2-8H2,1H3
InChIKeyLCGQJDOJOVEVSK-UHFFFAOYSA-N
MW232.34 g/mol
LogP1.64
Rot. Bonds3

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

2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]ethanol (PubChem CID 117168447) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]ethanol
PubChem CID117168447
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C2CCSCC2)OCC(CCO)O1
InChIInChI=1S/C11H20O3S/c1-11(9-3-6-15-7-4-9)13-8-10(14-11)2-5-12/h9-10,12H,2-8H2,1H3
InChIKeyLCGQJDOJOVEVSK-UHFFFAOYSA-N
XLogP1.64
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

1,3-Dioxolane-4-methanol, 2-(2-(ethylthio)-1-methylethyl)-2-methyl-
CID 56942
1,3-Dioxolane-4-methanol, 2-methyl-2-(1-methyl-2-(propylthio)ethyl)-
CID 56943
(2R,3S,4R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(1,3-dithian-2-yl)pentan-3-ol
CID 13874752
(2R,3S,4R)-2-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol
CID 14138664
(2R,3S,4S)-2-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol
CID 134937597
(2S,3S,4R)-2-(1,3-dithian-2-yl)-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol
CID 134938232
(2S,3S,4S,5S)-4-(1,3-dithian-2-yl)-5-(hydroxymethyl)-2-methoxyoxolan-3-ol
CID 134985915
(3aR,6R)-6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 135036779
[(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
(7,9-Dimethyl-1,4-dioxa-8-thiaspiro[4.5]decan-3-yl)methanol
CID 20734174

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]ethanol (CID 117168447) is 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]ethanol is CC1(C2CCSCC2)OCC(CCO)O1.
What is the InChIKey of 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]ethanol?
The InChIKey is LCGQJDOJOVEVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-11(9-3-6-15-7-4-9)13-8-10(14-11)2-5-12/h9-10,12H,2-8H2,1H3.
What are the key properties of 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]ethanol?
2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]ethanol has a molecular weight of 232.34 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 117168447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).