S-[[3-(2-methylpropylamino)oxan-3-yl]methyl] ethanethioate

C12H23NO2S — CID 18316244

IUPACS-[[3-(2-methylpropylamino)oxan-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1(NCC(C)C)CCCOC1
InChIInChI=1S/C12H23NO2S/c1-10(2)7-13-12(9-16-11(3)14)5-4-6-15-8-12/h10,13H,4-9H2,1-3H3
InChIKeyJVMISALDSIYUCB-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.06
Rot. Bonds5

About S-[[3-(2-methylpropylamino)oxan-3-yl]methyl] ethanethioate

S-[[3-(2-methylpropylamino)oxan-3-yl]methyl] ethanethioate (PubChem CID 18316244) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is S-[[3-(2-methylpropylamino)oxan-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[3-(2-methylpropylamino)oxan-3-yl]methyl] ethanethioate
PubChem CID18316244
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameS-[[3-(2-methylpropylamino)oxan-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1(NCC(C)C)CCCOC1
InChIInChI=1S/C12H23NO2S/c1-10(2)7-13-12(9-16-11(3)14)5-4-6-15-8-12/h10,13H,4-9H2,1-3H3
InChIKeyJVMISALDSIYUCB-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[[3-(2-methylpropylamino)oxan-3-yl]methyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[[3-(2-methylpropylamino)oxan-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[3-(2-methylpropylamino)oxan-3-yl]methyl] ethanethioate (CID 18316244) is S-[[3-(2-methylpropylamino)oxan-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[3-(2-methylpropylamino)oxan-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[3-(2-methylpropylamino)oxan-3-yl]methyl] ethanethioate is CC(=O)SCC1(NCC(C)C)CCCOC1.
What is the InChIKey of S-[[3-(2-methylpropylamino)oxan-3-yl]methyl] ethanethioate?
The InChIKey is JVMISALDSIYUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-10(2)7-13-12(9-16-11(3)14)5-4-6-15-8-12/h10,13H,4-9H2,1-3H3.
What are the key properties of S-[[3-(2-methylpropylamino)oxan-3-yl]methyl] ethanethioate?
S-[[3-(2-methylpropylamino)oxan-3-yl]methyl] ethanethioate has a molecular weight of 245.39 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[3-(2-methylpropylamino)oxan-3-yl]methyl] ethanethioate is sourced from PubChem (CID 18316244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).