[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanol

C9H14N2O4S — CID 115079966

IUPAC[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanol
SMILESO=S1(=O)CCCCC1Cc1noc(CO)n1
InChIInChI=1S/C9H14N2O4S/c12-6-9-10-8(11-15-9)5-7-3-1-2-4-16(7,13)14/h7,12H,1-6H2
InChIKeyKMLJTFLZLPUXBR-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.07
Rot. Bonds3

About [3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanol

[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanol (PubChem CID 115079966) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is [3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanol.

Molecular Properties

Compound Name[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanol
PubChem CID115079966
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanol
SMILESO=S1(=O)CCCCC1Cc1noc(CO)n1
InChIInChI=1S/C9H14N2O4S/c12-6-9-10-8(11-15-9)5-7-3-1-2-4-16(7,13)14/h7,12H,1-6H2
InChIKeyKMLJTFLZLPUXBR-UHFFFAOYSA-N
XLogP0.07
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115078447
1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 115081413
3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid
CID 115081735
1-[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 115081152
1-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115078149
1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
CID 115078307
1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 115079955
2-[(5-piperidin-2-yl-1,2,4-oxadiazol-3-yl)methyl]thiane 1,1-dioxide
CID 115080807
2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 115078218
[3-(thian-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol
CID 115079916
[(2R)-1,1-dioxothian-2-yl]methanol
CID 94865465
2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol
CID 117154191

Frequently Asked Questions

What is the IUPAC name of [3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanol?
The IUPAC name of [3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanol (CID 115079966) is [3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanol.
What is the SMILES notation for [3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanol?
The canonical SMILES for [3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanol is O=S1(=O)CCCCC1Cc1noc(CO)n1.
What is the InChIKey of [3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanol?
The InChIKey is KMLJTFLZLPUXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c12-6-9-10-8(11-15-9)5-7-3-1-2-4-16(7,13)14/h7,12H,1-6H2.
What are the key properties of [3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanol?
[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanol has a molecular weight of 246.29 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanol is sourced from PubChem (CID 115079966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).