[3-(thian-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol

C9H14N2O2S — CID 115079916

IUPAC[3-(thian-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol
SMILESOCc1nc(CC2CCSCC2)no1
InChIInChI=1S/C9H14N2O2S/c12-6-9-10-8(11-13-9)5-7-1-3-14-4-2-7/h7,12H,1-6H2
InChIKeyTVCWEEPLQSTHJT-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.25
Rot. Bonds3

About [3-(thian-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol

[3-(thian-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol (PubChem CID 115079916) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is [3-(thian-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol.

Molecular Properties

Compound Name[3-(thian-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol
PubChem CID115079916
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name[3-(thian-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol
SMILESOCc1nc(CC2CCSCC2)no1
InChIInChI=1S/C9H14N2O2S/c12-6-9-10-8(11-13-9)5-7-1-3-14-4-2-7/h7,12H,1-6H2
InChIKeyTVCWEEPLQSTHJT-UHFFFAOYSA-N
XLogP1.25
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(thian-4-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 115080452
3-[3-(thian-4-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 115081587
[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 115078484
N-methyl-3-[5-(thiolan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115077404
[3-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 115079962
[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 115079966
[5-(2-cyclopentylethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660427
2-[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 115078512
(3-butyl-1,2,4-oxadiazol-5-yl)methanol
CID 43558836
[5-(piperidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 115078486
3-(cyclopropylmethyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 166250872
3-[3-(thian-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 115081659

Frequently Asked Questions

What is the IUPAC name of [3-(thian-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol?
The IUPAC name of [3-(thian-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol (CID 115079916) is [3-(thian-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol.
What is the SMILES notation for [3-(thian-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol?
The canonical SMILES for [3-(thian-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol is OCc1nc(CC2CCSCC2)no1.
What is the InChIKey of [3-(thian-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol?
The InChIKey is TVCWEEPLQSTHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c12-6-9-10-8(11-13-9)5-7-1-3-14-4-2-7/h7,12H,1-6H2.
What are the key properties of [3-(thian-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol?
[3-(thian-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol has a molecular weight of 214.29 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(thian-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol is sourced from PubChem (CID 115079916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).