5-[[3-[1-(methylamino)ethyl]phenyl]sulfanylmethyl]-1,3-oxazolidin-2-one

C13H18N2O2S — CID 64663998

IUPAC5-[[3-[1-(methylamino)ethyl]phenyl]sulfanylmethyl]-1,3-oxazolidin-2-one
SMILESCNC(C)c1cccc(SCC2CNC(=O)O2)c1
InChIInChI=1S/C13H18N2O2S/c1-9(14-2)10-4-3-5-12(6-10)18-8-11-7-15-13(16)17-11/h3-6,9,11,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyJTGDATKYIKXHHM-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.17
Rot. Bonds5

About 5-[[3-[1-(methylamino)ethyl]phenyl]sulfanylmethyl]-1,3-oxazolidin-2-one

5-[[3-[1-(methylamino)ethyl]phenyl]sulfanylmethyl]-1,3-oxazolidin-2-one (PubChem CID 64663998) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 5-[[3-[1-(methylamino)ethyl]phenyl]sulfanylmethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[[3-[1-(methylamino)ethyl]phenyl]sulfanylmethyl]-1,3-oxazolidin-2-one
PubChem CID64663998
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name5-[[3-[1-(methylamino)ethyl]phenyl]sulfanylmethyl]-1,3-oxazolidin-2-one
SMILESCNC(C)c1cccc(SCC2CNC(=O)O2)c1
InChIInChI=1S/C13H18N2O2S/c1-9(14-2)10-4-3-5-12(6-10)18-8-11-7-15-13(16)17-11/h3-6,9,11,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyJTGDATKYIKXHHM-UHFFFAOYSA-N
XLogP2.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[1-(methylamino)ethyl]phenyl]sulfanylmethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-[[3-[1-(methylamino)ethyl]phenyl]sulfanylmethyl]-1,3-oxazolidin-2-one (CID 64663998) is 5-[[3-[1-(methylamino)ethyl]phenyl]sulfanylmethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[[3-[1-(methylamino)ethyl]phenyl]sulfanylmethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[[3-[1-(methylamino)ethyl]phenyl]sulfanylmethyl]-1,3-oxazolidin-2-one is CNC(C)c1cccc(SCC2CNC(=O)O2)c1.
What is the InChIKey of 5-[[3-[1-(methylamino)ethyl]phenyl]sulfanylmethyl]-1,3-oxazolidin-2-one?
The InChIKey is JTGDATKYIKXHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9(14-2)10-4-3-5-12(6-10)18-8-11-7-15-13(16)17-11/h3-6,9,11,14H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 5-[[3-[1-(methylamino)ethyl]phenyl]sulfanylmethyl]-1,3-oxazolidin-2-one?
5-[[3-[1-(methylamino)ethyl]phenyl]sulfanylmethyl]-1,3-oxazolidin-2-one has a molecular weight of 266.37 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[1-(methylamino)ethyl]phenyl]sulfanylmethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 64663998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).