3-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1,2-oxazolidine

C13H19NOSSe — CID 101163102

IUPAC3-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1,2-oxazolidine
SMILESCS[C@@H](C)c1ccccc1[Se]CC1CCON1
InChIInChI=1S/C13H19NOSSe/c1-10(16-2)12-5-3-4-6-13(12)17-9-11-7-8-15-14-11/h3-6,10-11,14H,7-9H2,1-2H3/t10-,11?/m0/s1
InChIKeyDTPMFXMAJGOQKO-VUWPPUDQSA-N
MW316.33 g/mol
LogP2.15
Rot. Bonds5

About 3-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1,2-oxazolidine

3-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1,2-oxazolidine (PubChem CID 101163102) has the molecular formula C13H19NOSSe and a molecular weight of 316.33 g/mol. Its IUPAC name is 3-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1,2-oxazolidine.

Molecular Properties

Compound Name3-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1,2-oxazolidine
PubChem CID101163102
Molecular FormulaC13H19NOSSe
Molecular Weight316.33 g/mol
Exact Mass317.04
IUPAC Name3-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1,2-oxazolidine
SMILESCS[C@@H](C)c1ccccc1[Se]CC1CCON1
InChIInChI=1S/C13H19NOSSe/c1-10(16-2)12-5-3-4-6-13(12)17-9-11-7-8-15-14-11/h3-6,10-11,14H,7-9H2,1-2H3/t10-,11?/m0/s1
InChIKeyDTPMFXMAJGOQKO-VUWPPUDQSA-N
XLogP2.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1,2-oxazolidine?
The IUPAC name of 3-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1,2-oxazolidine (CID 101163102) is 3-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1,2-oxazolidine.
What is the SMILES notation for 3-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1,2-oxazolidine?
The canonical SMILES for 3-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1,2-oxazolidine is CS[C@@H](C)c1ccccc1[Se]CC1CCON1.
What is the InChIKey of 3-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1,2-oxazolidine?
The InChIKey is DTPMFXMAJGOQKO-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H19NOSSe/c1-10(16-2)12-5-3-4-6-13(12)17-9-11-7-8-15-14-11/h3-6,10-11,14H,7-9H2,1-2H3/t10-,11?/m0/s1.
What are the key properties of 3-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1,2-oxazolidine?
3-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1,2-oxazolidine has a molecular weight of 316.33 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1,2-oxazolidine is sourced from PubChem (CID 101163102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).