6-methyl-1-(oxolan-2-ylmethyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one

C13H15N3O3S — CID 82524678

IUPAC6-methyl-1-(oxolan-2-ylmethyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one
SMILESCc1ccc(-c2n[nH]c(=S)o2)c(=O)n1CC1CCCO1
InChIInChI=1S/C13H15N3O3S/c1-8-4-5-10(11-14-15-13(20)19-11)12(17)16(8)7-9-3-2-6-18-9/h4-5,9H,2-3,6-7H2,1H3,(H,15,20)
InChIKeyZONGYZFVWORZJJ-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.05
Rot. Bonds3

About 6-methyl-1-(oxolan-2-ylmethyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one

6-methyl-1-(oxolan-2-ylmethyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one (PubChem CID 82524678) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 6-methyl-1-(oxolan-2-ylmethyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one.

Molecular Properties

Compound Name6-methyl-1-(oxolan-2-ylmethyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one
PubChem CID82524678
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name6-methyl-1-(oxolan-2-ylmethyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one
SMILESCc1ccc(-c2n[nH]c(=S)o2)c(=O)n1CC1CCCO1
InChIInChI=1S/C13H15N3O3S/c1-8-4-5-10(11-14-15-13(20)19-11)12(17)16(8)7-9-3-2-6-18-9/h4-5,9H,2-3,6-7H2,1H3,(H,15,20)
InChIKeyZONGYZFVWORZJJ-UHFFFAOYSA-N
XLogP2.05
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-3-(methylaminomethyl)-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 82524714
3-(4-methylphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 125461712
4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one
CID 82525591
3-amino-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 82466705
4-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 40619169
3-(4,5-dimethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 40601456
4-hydroxy-3-iodo-6-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 112757079
3-methyl-1-[[(2R)-oxan-2-yl]methyl]quinoxalin-2-one
CID 97196072
3-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 17285058
3-(aminomethyl)-6-methyl-1-[2-(oxolan-2-yl)ethyl]pyridin-2-one
CID 107073173
6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione
CID 714785
3-(1-methylpyrazol-4-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 7017057

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(oxolan-2-ylmethyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one?
The IUPAC name of 6-methyl-1-(oxolan-2-ylmethyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one (CID 82524678) is 6-methyl-1-(oxolan-2-ylmethyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one.
What is the SMILES notation for 6-methyl-1-(oxolan-2-ylmethyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one?
The canonical SMILES for 6-methyl-1-(oxolan-2-ylmethyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one is Cc1ccc(-c2n[nH]c(=S)o2)c(=O)n1CC1CCCO1.
What is the InChIKey of 6-methyl-1-(oxolan-2-ylmethyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one?
The InChIKey is ZONGYZFVWORZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-8-4-5-10(11-14-15-13(20)19-11)12(17)16(8)7-9-3-2-6-18-9/h4-5,9H,2-3,6-7H2,1H3,(H,15,20).
What are the key properties of 6-methyl-1-(oxolan-2-ylmethyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one?
6-methyl-1-(oxolan-2-ylmethyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one has a molecular weight of 293.35 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(oxolan-2-ylmethyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one is sourced from PubChem (CID 82524678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).