methyl 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate

C13H18FNO2S — CID 43617818

IUPACmethyl 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate
SMILESCNC(C)c1cc(F)ccc1SCCC(=O)OC
InChIInChI=1S/C13H18FNO2S/c1-9(15-2)11-8-10(14)4-5-12(11)18-7-6-13(16)17-3/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyHADHKIUJZNRCQH-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.76
Rot. Bonds6

About methyl 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate

methyl 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate (PubChem CID 43617818) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate
PubChem CID43617818
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Namemethyl 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate
SMILESCNC(C)c1cc(F)ccc1SCCC(=O)OC
InChIInChI=1S/C13H18FNO2S/c1-9(15-2)11-8-10(14)4-5-12(11)18-7-6-13(16)17-3/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyHADHKIUJZNRCQH-UHFFFAOYSA-N
XLogP2.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate (CID 43617818) is methyl 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate is CNC(C)c1cc(F)ccc1SCCC(=O)OC.
What is the InChIKey of methyl 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate?
The InChIKey is HADHKIUJZNRCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-9(15-2)11-8-10(14)4-5-12(11)18-7-6-13(16)17-3/h4-5,8-9,15H,6-7H2,1-3H3.
What are the key properties of methyl 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate?
methyl 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate has a molecular weight of 271.36 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 43617818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).