5-methyl-3-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]oxolan-2-one

C8H11N3O2S — CID 12008552

IUPAC5-methyl-3-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]oxolan-2-one
SMILESCC1CC(Cc2nc(=S)[nH][nH]2)C(=O)O1
InChIInChI=1S/C8H11N3O2S/c1-4-2-5(7(12)13-4)3-6-9-8(14)11-10-6/h4-5H,2-3H2,1H3,(H2,9,10,11,14)
InChIKeyGWRNEZURJBGJAV-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.96
Rot. Bonds2

About 5-methyl-3-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]oxolan-2-one

5-methyl-3-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]oxolan-2-one (PubChem CID 12008552) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 5-methyl-3-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]oxolan-2-one.

Molecular Properties

Compound Name5-methyl-3-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]oxolan-2-one
PubChem CID12008552
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name5-methyl-3-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]oxolan-2-one
SMILESCC1CC(Cc2nc(=S)[nH][nH]2)C(=O)O1
InChIInChI=1S/C8H11N3O2S/c1-4-2-5(7(12)13-4)3-6-9-8(14)11-10-6/h4-5H,2-3H2,1H3,(H2,9,10,11,14)
InChIKeyGWRNEZURJBGJAV-UHFFFAOYSA-N
XLogP0.96
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]oxolan-2-one?
The IUPAC name of 5-methyl-3-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]oxolan-2-one (CID 12008552) is 5-methyl-3-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]oxolan-2-one.
What is the SMILES notation for 5-methyl-3-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]oxolan-2-one?
The canonical SMILES for 5-methyl-3-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]oxolan-2-one is CC1CC(Cc2nc(=S)[nH][nH]2)C(=O)O1.
What is the InChIKey of 5-methyl-3-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]oxolan-2-one?
The InChIKey is GWRNEZURJBGJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-4-2-5(7(12)13-4)3-6-9-8(14)11-10-6/h4-5H,2-3H2,1H3,(H2,9,10,11,14).
What are the key properties of 5-methyl-3-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]oxolan-2-one?
5-methyl-3-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]oxolan-2-one has a molecular weight of 213.26 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]oxolan-2-one is sourced from PubChem (CID 12008552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).