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

C13H14N2O4S — CID 104520180

IUPAC3-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]phenol
SMILESO=S1(=O)CCCCC1c1nc(-c2cccc(O)c2)no1
InChIInChI=1S/C13H14N2O4S/c16-10-5-3-4-9(8-10)12-14-13(19-15-12)11-6-1-2-7-20(11,17)18/h3-5,8,11,16H,1-2,6-7H2
InChIKeyPXSTVNPCHNFTLK-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.08
Rot. Bonds2

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

3-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]phenol (PubChem CID 104520180) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]phenol.

Molecular Properties

Compound Name3-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]phenol
PubChem CID104520180
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name3-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]phenol
SMILESO=S1(=O)CCCCC1c1nc(-c2cccc(O)c2)no1
InChIInChI=1S/C13H14N2O4S/c16-10-5-3-4-9(8-10)12-14-13(19-15-12)11-6-1-2-7-20(11,17)18/h3-5,8,11,16H,1-2,6-7H2
InChIKeyPXSTVNPCHNFTLK-UHFFFAOYSA-N
XLogP2.08
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-methoxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiane 1,1-dioxide
CID 154769548
3-(5-thiomorpholin-3-yl-1,2,4-oxadiazol-3-yl)phenol
CID 82624502
3-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]phenol
CID 104986062
2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
CID 63346258
3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylbenzamide
CID 71870115
2-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136809760
3-[5-(methylamino)-1,2,4-oxadiazol-3-yl]phenol
CID 107921953
3-(3-chlorophenyl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole
CID 6946164
2-(1,1-dioxothian-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-ol
CID 117129655
3-[5-(piperidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 107921243
4-(3-chlorophenyl)-3-(1,1-dioxothian-2-yl)-1,2-oxazol-5-amine
CID 104520006
4-(3-chlorophenyl)-5-(1,1-dioxothian-2-yl)-1,2-oxazol-3-amine
CID 104522858

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]phenol?
The IUPAC name of 3-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]phenol (CID 104520180) is 3-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]phenol.
What is the SMILES notation for 3-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]phenol?
The canonical SMILES for 3-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]phenol is O=S1(=O)CCCCC1c1nc(-c2cccc(O)c2)no1.
What is the InChIKey of 3-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]phenol?
The InChIKey is PXSTVNPCHNFTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-10-5-3-4-9(8-10)12-14-13(19-15-12)11-6-1-2-7-20(11,17)18/h3-5,8,11,16H,1-2,6-7H2.
What are the key properties of 3-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]phenol?
3-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]phenol has a molecular weight of 294.33 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]phenol is sourced from PubChem (CID 104520180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).