4-[1-(oxolan-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one

C8H13N3O2S — CID 62896144

IUPAC4-[1-(oxolan-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCC(C1CCCO1)n1c(=O)[nH][nH]c1=S
InChIInChI=1S/C8H13N3O2S/c1-5(6-3-2-4-13-6)11-7(12)9-10-8(11)14/h5-6H,2-4H2,1H3,(H,9,12)(H,10,14)
InChIKeyBCGHGKVMSVOHNX-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.97
Rot. Bonds2

About 4-[1-(oxolan-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one

4-[1-(oxolan-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 62896144) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 4-[1-(oxolan-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-[1-(oxolan-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID62896144
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name4-[1-(oxolan-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCC(C1CCCO1)n1c(=O)[nH][nH]c1=S
InChIInChI=1S/C8H13N3O2S/c1-5(6-3-2-4-13-6)11-7(12)9-10-8(11)14/h5-6H,2-4H2,1H3,(H,9,12)(H,10,14)
InChIKeyBCGHGKVMSVOHNX-UHFFFAOYSA-N
XLogP0.97
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 51430057
5-methyl-3-[1-(oxolan-2-yl)ethyl]imidazolidin-4-one
CID 83244374
3-chloro-5-methyl-4-[1-(oxolan-2-yl)ethyl]-1,2,4-triazole
CID 63384859
5-bromo-3-[1-(oxolan-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 65347038
3-[1-(oxolan-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714275
5-methyl-3-[1-(oxolan-2-yl)ethyl]-2-propan-2-ylimidazolidin-4-one
CID 83243781
1-[1-(oxolan-2-yl)ethyl]-5-propan-2-yl-1,3-diazinane-2,4,6-trione
CID 112599321
3-cyclopropyl-6-methyl-1-[1-(oxolan-2-yl)ethyl]piperazine-2,5-dione
CID 64960448
2-ethyl-3-[1-(oxolan-2-yl)ethyl]imidazolidin-4-one
CID 83244288
1-[1-(oxolan-2-yl)ethyl]piperazine
CID 60862286
2-methyl-5-(2-methylpropyl)-3-[1-(oxolan-2-yl)ethyl]imidazolidin-4-one
CID 83243387
2-[4,6-dimethyl-2-oxo-1-[1-(oxolan-2-yl)ethyl]pyrimidin-5-yl]propanoic acid
CID 62097082

Frequently Asked Questions

What is the IUPAC name of 4-[1-(oxolan-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-[1-(oxolan-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 62896144) is 4-[1-(oxolan-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-[1-(oxolan-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-[1-(oxolan-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one is CC(C1CCCO1)n1c(=O)[nH][nH]c1=S.
What is the InChIKey of 4-[1-(oxolan-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is BCGHGKVMSVOHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-5(6-3-2-4-13-6)11-7(12)9-10-8(11)14/h5-6H,2-4H2,1H3,(H,9,12)(H,10,14).
What are the key properties of 4-[1-(oxolan-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-[1-(oxolan-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 215.28 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(oxolan-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62896144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).