S-[[2-(2-methylpropylamino)oxan-4-yl]methyl] ethanethioate

C12H23NO2S — CID 141025848

IUPACS-[[2-(2-methylpropylamino)oxan-4-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CCOC(NCC(C)C)C1
InChIInChI=1S/C12H23NO2S/c1-9(2)7-13-12-6-11(4-5-15-12)8-16-10(3)14/h9,11-13H,4-8H2,1-3H3
InChIKeyFNXAHKUVTZTZIZ-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.26
Rot. Bonds5

About S-[[2-(2-methylpropylamino)oxan-4-yl]methyl] ethanethioate

S-[[2-(2-methylpropylamino)oxan-4-yl]methyl] ethanethioate (PubChem CID 141025848) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is S-[[2-(2-methylpropylamino)oxan-4-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[2-(2-methylpropylamino)oxan-4-yl]methyl] ethanethioate
PubChem CID141025848
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameS-[[2-(2-methylpropylamino)oxan-4-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CCOC(NCC(C)C)C1
InChIInChI=1S/C12H23NO2S/c1-9(2)7-13-12-6-11(4-5-15-12)8-16-10(3)14/h9,11-13H,4-8H2,1-3H3
InChIKeyFNXAHKUVTZTZIZ-UHFFFAOYSA-N
XLogP2.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[2-(2-methylpropylamino)oxan-4-yl]methyl] ethanethioate?
The IUPAC name of S-[[2-(2-methylpropylamino)oxan-4-yl]methyl] ethanethioate (CID 141025848) is S-[[2-(2-methylpropylamino)oxan-4-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[2-(2-methylpropylamino)oxan-4-yl]methyl] ethanethioate?
The canonical SMILES for S-[[2-(2-methylpropylamino)oxan-4-yl]methyl] ethanethioate is CC(=O)SCC1CCOC(NCC(C)C)C1.
What is the InChIKey of S-[[2-(2-methylpropylamino)oxan-4-yl]methyl] ethanethioate?
The InChIKey is FNXAHKUVTZTZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-9(2)7-13-12-6-11(4-5-15-12)8-16-10(3)14/h9,11-13H,4-8H2,1-3H3.
What are the key properties of S-[[2-(2-methylpropylamino)oxan-4-yl]methyl] ethanethioate?
S-[[2-(2-methylpropylamino)oxan-4-yl]methyl] ethanethioate has a molecular weight of 245.39 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-(2-methylpropylamino)oxan-4-yl]methyl] ethanethioate is sourced from PubChem (CID 141025848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).