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

C9H16O3S — CID 115094429

IUPAC[2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol
SMILESOCC1COC(C2CCSCC2)O1
InChIInChI=1S/C9H16O3S/c10-5-8-6-11-9(12-8)7-1-3-13-4-2-7/h7-10H,1-6H2
InChIKeySKSVGILBFIDZLD-UHFFFAOYSA-N
MW204.29 g/mol
LogP0.86
Rot. Bonds2

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

[2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol (PubChem CID 115094429) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is [2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol
PubChem CID115094429
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name[2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol
SMILESOCC1COC(C2CCSCC2)O1
InChIInChI=1S/C9H16O3S/c10-5-8-6-11-9(12-8)7-1-3-13-4-2-7/h7-10H,1-6H2
InChIKeySKSVGILBFIDZLD-UHFFFAOYSA-N
XLogP0.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.86
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
(2S,3S,4S,5S)-4-(1,3-dithian-2-yl)-5-(hydroxymethyl)-2-methoxyoxolan-3-ol
CID 134985915
2,2,7-trimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-4-ol
CID 124112948
2-(1,3-dithian-2-yl)-1-[(4S)-2-methyl-1,3-dioxolan-4-yl]ethanol;ethane
CID 142088113
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
CID 86342871
[2-(Thiolan-3-yl)-1,3-dioxolan-4-yl]methanol
CID 115094409
[2-(1,1-Dioxothian-4-yl)-1,3-dioxolan-4-yl]methanol
CID 115094427
[2-(Thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 115094450
[2-[(1,1-Dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]methanol
CID 115094469
[2-(Thian-4-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 115094471

Frequently Asked Questions

What is the IUPAC name of [2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol (CID 115094429) is [2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol is OCC1COC(C2CCSCC2)O1.
What is the InChIKey of [2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol?
The InChIKey is SKSVGILBFIDZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c10-5-8-6-11-9(12-8)7-1-3-13-4-2-7/h7-10H,1-6H2.
What are the key properties of [2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol?
[2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol has a molecular weight of 204.29 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(thian-4-yl)-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 115094429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).