2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanesulfinate

C10H9N2O3S- — CID 66972805

IUPAC2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanesulfinate
SMILESO=S([O-])CCc1nc(-c2ccccc2)no1
InChIInChI=1S/C10H10N2O3S/c13-16(14)7-6-9-11-10(12-15-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14)/p-1
InChIKeyIDWMOBQFNPOECI-UHFFFAOYSA-M
MW237.26 g/mol
LogP1.16
Rot. Bonds4

About 2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanesulfinate

2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanesulfinate (PubChem CID 66972805) has the molecular formula C10H9N2O3S- and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanesulfinate.

Molecular Properties

Compound Name2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanesulfinate
PubChem CID66972805
Molecular FormulaC10H9N2O3S-
Molecular Weight237.26 g/mol
Exact Mass237.03
IUPAC Name2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanesulfinate
SMILESO=S([O-])CCc1nc(-c2ccccc2)no1
InChIInChI=1S/C10H10N2O3S/c13-16(14)7-6-9-11-10(12-15-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14)/p-1
InChIKeyIDWMOBQFNPOECI-UHFFFAOYSA-M
XLogP1.16
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

5-[3-[(R)-(4-methyl-1,3-thiazol-2-yl)sulfinyl]propyl]-3-phenyl-1,2,4-oxadiazole
CID 99832911
2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 7017713
5-pentyl-3-phenyl-1,2,4-oxadiazole
CID 19658049
3-phenyl-5-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole
CID 154128947
5-[3-[(R)-(2-methylfuran-3-yl)sulfinyl]propyl]-3-phenyl-1,2,4-oxadiazole
CID 99833014
2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 174569483
5-benzyl-3-phenyl-1,2,4-oxadiazole
CID 752274
2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 62047775
4-fluoro-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 4895698
3-(4-methylphenyl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole
CID 8895143
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(4-phenylphenyl)propanamide
CID 9192093
N,N-diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine;phosphoric acid
CID 6431771

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanesulfinate?
The IUPAC name of 2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanesulfinate (CID 66972805) is 2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanesulfinate.
What is the SMILES notation for 2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanesulfinate?
The canonical SMILES for 2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanesulfinate is O=S([O-])CCc1nc(-c2ccccc2)no1.
What is the InChIKey of 2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanesulfinate?
The InChIKey is IDWMOBQFNPOECI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10N2O3S/c13-16(14)7-6-9-11-10(12-15-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14)/p-1.
What are the key properties of 2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanesulfinate?
2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanesulfinate has a molecular weight of 237.26 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanesulfinate is sourced from PubChem (CID 66972805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).