methyl 2-(2-amino-5-fluorophenyl)sulfanylhexanoate

C13H18FNO2S — CID 113373527

IUPACmethyl 2-(2-amino-5-fluorophenyl)sulfanylhexanoate
SMILESCCCCC(Sc1cc(F)ccc1N)C(=O)OC
InChIInChI=1S/C13H18FNO2S/c1-3-4-5-11(13(16)17-2)18-12-8-9(14)6-7-10(12)15/h6-8,11H,3-5,15H2,1-2H3
InChIKeyPFWVAXUXOOHZTG-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.23
Rot. Bonds6

About methyl 2-(2-amino-5-fluorophenyl)sulfanylhexanoate

methyl 2-(2-amino-5-fluorophenyl)sulfanylhexanoate (PubChem CID 113373527) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl 2-(2-amino-5-fluorophenyl)sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 2-(2-amino-5-fluorophenyl)sulfanylhexanoate
PubChem CID113373527
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Namemethyl 2-(2-amino-5-fluorophenyl)sulfanylhexanoate
SMILESCCCCC(Sc1cc(F)ccc1N)C(=O)OC
InChIInChI=1S/C13H18FNO2S/c1-3-4-5-11(13(16)17-2)18-12-8-9(14)6-7-10(12)15/h6-8,11H,3-5,15H2,1-2H3
InChIKeyPFWVAXUXOOHZTG-UHFFFAOYSA-N
XLogP3.23
TPSA52.32 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 ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-5-fluorophenyl)sulfanylhexanoate?
The IUPAC name of methyl 2-(2-amino-5-fluorophenyl)sulfanylhexanoate (CID 113373527) is methyl 2-(2-amino-5-fluorophenyl)sulfanylhexanoate.
What is the SMILES notation for methyl 2-(2-amino-5-fluorophenyl)sulfanylhexanoate?
The canonical SMILES for methyl 2-(2-amino-5-fluorophenyl)sulfanylhexanoate is CCCCC(Sc1cc(F)ccc1N)C(=O)OC.
What is the InChIKey of methyl 2-(2-amino-5-fluorophenyl)sulfanylhexanoate?
The InChIKey is PFWVAXUXOOHZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-3-4-5-11(13(16)17-2)18-12-8-9(14)6-7-10(12)15/h6-8,11H,3-5,15H2,1-2H3.
What are the key properties of methyl 2-(2-amino-5-fluorophenyl)sulfanylhexanoate?
methyl 2-(2-amino-5-fluorophenyl)sulfanylhexanoate has a molecular weight of 271.36 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-5-fluorophenyl)sulfanylhexanoate is sourced from PubChem (CID 113373527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).