methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate

C15H14FNO2S — CID 79143786

IUPACmethyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2cc(F)ccc2N)c1
InChIInChI=1S/C15H14FNO2S/c1-19-15(18)11-4-2-3-10(7-11)9-20-14-8-12(16)5-6-13(14)17/h2-8H,9,17H2,1H3
InChIKeyPBJOKTNYXKIEII-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.49
Rot. Bonds4

About methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate

methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate (PubChem CID 79143786) has the molecular formula C15H14FNO2S and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate
PubChem CID79143786
Molecular FormulaC15H14FNO2S
Molecular Weight291.35 g/mol
Exact Mass291.07
IUPAC Namemethyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2cc(F)ccc2N)c1
InChIInChI=1S/C15H14FNO2S/c1-19-15(18)11-4-2-3-10(7-11)9-20-14-8-12(16)5-6-13(14)17/h2-8H,9,17H2,1H3
InChIKeyPBJOKTNYXKIEII-UHFFFAOYSA-N
XLogP3.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.49
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 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate
CID 79827002
methyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate
CID 79133291
3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]benzohydrazide
CID 79515162
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]furan-2-carboxylate
CID 79143948
methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate
CID 2741537
methyl 3-fluorobenzoate
CID 521184
methyl 4-amino-3-(furan-2-ylmethylsulfanyl)benzoate
CID 82796512
methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate
CID 2780639
3-[(2-aminophenyl)sulfanylmethyl]benzoic acid
CID 61317411
methyl 3-[(4-fluoroanilino)methyl]benzoate
CID 86720703
methyl 3-[[2-(4-fluorophenyl)acetyl]oxymethyl]benzoate
CID 78760155

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate (CID 79143786) is methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2cc(F)ccc2N)c1.
What is the InChIKey of methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate?
The InChIKey is PBJOKTNYXKIEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2S/c1-19-15(18)11-4-2-3-10(7-11)9-20-14-8-12(16)5-6-13(14)17/h2-8H,9,17H2,1H3.
What are the key properties of methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate?
methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate has a molecular weight of 291.35 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 79143786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).