methyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate

C14H12BrNO2S — CID 91877532

IUPACmethyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccc(Br)cc2N)cc1
InChIInChI=1S/C14H12BrNO2S/c1-18-14(17)9-2-5-11(6-3-9)19-13-7-4-10(15)8-12(13)16/h2-8H,16H2,1H3
InChIKeyYEMLFEOPPLNJPJ-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.97
Rot. Bonds3

About methyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate

methyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate (PubChem CID 91877532) has the molecular formula C14H12BrNO2S and a molecular weight of 338.23 g/mol. Its IUPAC name is methyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate
PubChem CID91877532
Molecular FormulaC14H12BrNO2S
Molecular Weight338.23 g/mol
Exact Mass336.98
IUPAC Namemethyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccc(Br)cc2N)cc1
InChIInChI=1S/C14H12BrNO2S/c1-18-14(17)9-2-5-11(6-3-9)19-13-7-4-10(15)8-12(13)16/h2-8H,16H2,1H3
InChIKeyYEMLFEOPPLNJPJ-UHFFFAOYSA-N
XLogP3.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.97
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

3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878745
methyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate
CID 91879833
5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877531
methyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate
CID 91877512
3-amino-4-(4-bromophenyl)sulfanyl-N-methylbenzamide
CID 78984501
methyl 4-(4-amino-2-hydroxyphenyl)sulfanylbenzoate
CID 91880110
3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878751
methyl 4-(4-hydroxy-2-methoxyphenyl)sulfanylbenzoate
CID 91879834
methyl 4-[(5-bromo-3-pyridinyl)sulfanyl]benzoate
CID 168792201
methyl 3-(2-amino-4-bromophenyl)sulfanyl-2-methylpropanoate
CID 61318042
methyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate
CID 91879021
methyl 3-bromo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879375

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate?
The IUPAC name of methyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate (CID 91877532) is methyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate?
The canonical SMILES for methyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate is COC(=O)c1ccc(Sc2ccc(Br)cc2N)cc1.
What is the InChIKey of methyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate?
The InChIKey is YEMLFEOPPLNJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2S/c1-18-14(17)9-2-5-11(6-3-9)19-13-7-4-10(15)8-12(13)16/h2-8H,16H2,1H3.
What are the key properties of methyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate?
methyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate has a molecular weight of 338.23 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate is sourced from PubChem (CID 91877532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).