methyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate

C16H16FNO2S — CID 106698716

IUPACmethyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CSc2cccc(C)c2N)cc1F
InChIInChI=1S/C16H16FNO2S/c1-10-4-3-5-14(15(10)18)21-9-11-6-7-12(13(17)8-11)16(19)20-2/h3-8H,9,18H2,1-2H3
InChIKeyKBWIRMWBKFBMLP-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.80
Rot. Bonds4

About methyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate

methyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate (PubChem CID 106698716) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate
PubChem CID106698716
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Namemethyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CSc2cccc(C)c2N)cc1F
InChIInChI=1S/C16H16FNO2S/c1-10-4-3-5-14(15(10)18)21-9-11-6-7-12(13(17)8-11)16(19)20-2/h3-8H,9,18H2,1-2H3
InChIKeyKBWIRMWBKFBMLP-UHFFFAOYSA-N
XLogP3.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698624
methyl 2-[(2-amino-3-methylphenyl)sulfanylmethyl]benzoate
CID 82975620
methyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate
CID 103749686
methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate
CID 103749703
methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate
CID 79146730
methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698550
methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate
CID 115547596
2-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-methylaniline
CID 79146474
methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate
CID 106698616
methyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698636
methyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 103749395
methyl 2-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 113254544

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate (CID 106698716) is methyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate is COC(=O)c1ccc(CSc2cccc(C)c2N)cc1F.
What is the InChIKey of methyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate?
The InChIKey is KBWIRMWBKFBMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-10-4-3-5-14(15(10)18)21-9-11-6-7-12(13(17)8-11)16(19)20-2/h3-8H,9,18H2,1-2H3.
What are the key properties of methyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate?
methyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate has a molecular weight of 305.37 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate is sourced from PubChem (CID 106698716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).