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

C10H18O3S — CID 117168525

IUPAC[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol
SMILESCC1(C2CCSCC2)OCC(CO)O1
InChIInChI=1S/C10H18O3S/c1-10(8-2-4-14-5-3-8)12-7-9(6-11)13-10/h8-9,11H,2-7H2,1H3
InChIKeyVUJIAVGVUBYULR-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.25
Rot. Bonds2

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

[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol (PubChem CID 117168525) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is [2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol
PubChem CID117168525
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol
SMILESCC1(C2CCSCC2)OCC(CO)O1
InChIInChI=1S/C10H18O3S/c1-10(8-2-4-14-5-3-8)12-7-9(6-11)13-10/h8-9,11H,2-7H2,1H3
InChIKeyVUJIAVGVUBYULR-UHFFFAOYSA-N
XLogP1.25
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.25
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
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2-(1,3-dithian-2-yl)ethanol
CID 14604460
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethanol
CID 14604461
(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
(7,9-Dimethyl-1,4-dioxa-8-thiaspiro[4.5]decan-3-yl)methanol
CID 20734174
(3-Methyl-1,4-dioxa-7-thiaspiro[4.4]nonan-9-yl)methanol
CID 70396306
2,2,7-trimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-4-ol
CID 124112948

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol (CID 117168525) is [2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol is CC1(C2CCSCC2)OCC(CO)O1.
What is the InChIKey of [2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol?
The InChIKey is VUJIAVGVUBYULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-10(8-2-4-14-5-3-8)12-7-9(6-11)13-10/h8-9,11H,2-7H2,1H3.
What are the key properties of [2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol?
[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol has a molecular weight of 218.32 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 117168525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).