methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate

C11H14FNO2S — CID 106698616

IUPACmethyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CSCCN)cc1F
InChIInChI=1S/C11H14FNO2S/c1-15-11(14)9-3-2-8(6-10(9)12)7-16-5-4-13/h2-3,6H,4-5,7,13H2,1H3
InChIKeyFTMCAAKERMBBJR-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.80
Rot. Bonds5

About methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate

methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate (PubChem CID 106698616) has the molecular formula C11H14FNO2S and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate
PubChem CID106698616
Molecular FormulaC11H14FNO2S
Molecular Weight243.30 g/mol
Exact Mass243.07
IUPAC Namemethyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CSCCN)cc1F
InChIInChI=1S/C11H14FNO2S/c1-15-11(14)9-3-2-8(6-10(9)12)7-16-5-4-13/h2-3,6H,4-5,7,13H2,1H3
InChIKeyFTMCAAKERMBBJR-UHFFFAOYSA-N
XLogP1.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate
CID 107746201
methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate
CID 106698746
methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698550
methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate
CID 103749703
methyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate
CID 114187833
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
methyl 4-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanylmethyl]-2-fluorobenzoate
CID 75380413
methyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate
CID 103749686
methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698679
methyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698716
methyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698636
methyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698624

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate?
The IUPAC name of methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate (CID 106698616) is methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate.
What is the SMILES notation for methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate?
The canonical SMILES for methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate is COC(=O)c1ccc(CSCCN)cc1F.
What is the InChIKey of methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate?
The InChIKey is FTMCAAKERMBBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2S/c1-15-11(14)9-3-2-8(6-10(9)12)7-16-5-4-13/h2-3,6H,4-5,7,13H2,1H3.
What are the key properties of methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate?
methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate has a molecular weight of 243.30 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate is sourced from PubChem (CID 106698616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).