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

C12H22O3S — CID 117168643

IUPAC2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol
SMILESCC1(CC2CCSCC2)OCC(CCO)O1
InChIInChI=1S/C12H22O3S/c1-12(8-10-3-6-16-7-4-10)14-9-11(15-12)2-5-13/h10-11,13H,2-9H2,1H3
InChIKeyRHRFPCUBXWRLGU-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.03
Rot. Bonds4

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

2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol (PubChem CID 117168643) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol
PubChem CID117168643
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol
SMILESCC1(CC2CCSCC2)OCC(CCO)O1
InChIInChI=1S/C12H22O3S/c1-12(8-10-3-6-16-7-4-10)14-9-11(15-12)2-5-13/h10-11,13H,2-9H2,1H3
InChIKeyRHRFPCUBXWRLGU-UHFFFAOYSA-N
XLogP2.03
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.03
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
(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
(2S,3R,4R)-3-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-ol
CID 134937587
(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,3R,4S)-3-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-ol
CID 134937721
(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
2-(2-Methyl-1,3-dioxolan-2-yl)-1-(2-propan-2-yl-1,3-dithian-2-yl)ethanol
CID 10989993
[(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
2,2,7-trimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-4-ol
CID 124112948
[3-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]cyclopentyl]methanol
CID 141938424
1-[5-(3-Butylsulfanylbutan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 164091778

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of 2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol (CID 117168643) is 2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for 2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for 2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol is CC1(CC2CCSCC2)OCC(CCO)O1.
What is the InChIKey of 2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol?
The InChIKey is RHRFPCUBXWRLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-12(8-10-3-6-16-7-4-10)14-9-11(15-12)2-5-13/h10-11,13H,2-9H2,1H3.
What are the key properties of 2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol?
2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]ethanol has a molecular weight of 246.37 g/mol, XLogP of 2.03, 4 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-ylmethyl)-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 117168643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).