methyl 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropanoate

C14H20FNO3S — CID 63807493

IUPACmethyl 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropanoate
SMILESCOCCNCc1ccc(SCCC(=O)OC)c(F)c1
InChIInChI=1S/C14H20FNO3S/c1-18-7-6-16-10-11-3-4-13(12(15)9-11)20-8-5-14(17)19-2/h3-4,9,16H,5-8,10H2,1-2H3
InChIKeyJSBWIUAQDZJLDH-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.22
Rot. Bonds9

About methyl 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropanoate

methyl 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropanoate (PubChem CID 63807493) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is methyl 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropanoate
PubChem CID63807493
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Namemethyl 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropanoate
SMILESCOCCNCc1ccc(SCCC(=O)OC)c(F)c1
InChIInChI=1S/C14H20FNO3S/c1-18-7-6-16-10-11-3-4-13(12(15)9-11)20-8-5-14(17)19-2/h3-4,9,16H,5-8,10H2,1-2H3
InChIKeyJSBWIUAQDZJLDH-UHFFFAOYSA-N
XLogP2.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(Benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2357308
2-[2-[4-(Aminomethyl)phenyl]sulfanylethylamino]acetic acid
CID 10466829
[1-(Benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate
CID 24979100
[2-[1-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 25161535
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 2571522
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2385611
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495864
Ethyl (2s)-2-[[[4-(pentafluoro-lambda6-sulfanyl)phenyl]methyl]amino]-3-sulfanylpropanoate
CID 155818991
(2-Methoxy-1-methyl-ethyl)-(4-methylsulfanyl-benzyl)-amine
CID 3126332
Bzl-met-ome hcl
CID 51340339
methyl (2R)-2-[(4-fluorophenyl)methylamino]-3-(2-hydroxyethylsulfanyl)propanoate
CID 54065901
Methyl 2-[(4-fluorophenyl)methylamino]-3-(2-hydroxyethylsulfanyl)propanoate
CID 54065902

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropanoate (CID 63807493) is methyl 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropanoate is COCCNCc1ccc(SCCC(=O)OC)c(F)c1.
What is the InChIKey of methyl 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropanoate?
The InChIKey is JSBWIUAQDZJLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-18-7-6-16-10-11-3-4-13(12(15)9-11)20-8-5-14(17)19-2/h3-4,9,16H,5-8,10H2,1-2H3.
What are the key properties of methyl 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropanoate?
methyl 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropanoate has a molecular weight of 301.38 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 63807493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).