2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid

C15H14BrNO2S — CID 115461031

IUPAC2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid
SMILESNc1ccc(Br)cc1SCc1ccccc1CC(=O)O
InChIInChI=1S/C15H14BrNO2S/c16-12-5-6-13(17)14(8-12)20-9-11-4-2-1-3-10(11)7-15(18)19/h1-6,8H,7,9,17H2,(H,18,19)
InChIKeyJNXFVAFLQCQDRY-UHFFFAOYSA-N
MW352.25 g/mol
LogP3.95
Rot. Bonds5

About 2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid

2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid (PubChem CID 115461031) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is 2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid
PubChem CID115461031
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid
SMILESNc1ccc(Br)cc1SCc1ccccc1CC(=O)O
InChIInChI=1S/C15H14BrNO2S/c16-12-5-6-13(17)14(8-12)20-9-11-4-2-1-3-10(11)7-15(18)19/h1-6,8H,7,9,17H2,(H,18,19)
InChIKeyJNXFVAFLQCQDRY-UHFFFAOYSA-N
XLogP3.95
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765914
3-(2-amino-5-bromophenyl)sulfanyl-2-phenylpropanoic acid
CID 79532878
4-[(2-amino-5-bromophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80731457
4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline
CID 113471038
4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025
2-[4-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetohydrazide
CID 105352521
4-bromo-2-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline
CID 79533944
3-(2-amino-5-bromophenyl)sulfanyl-N-phenylpropanamide
CID 79533355
2-(2-amino-5-bromophenyl)sulfanyl-N-(1-phenylethyl)acetamide
CID 79519416
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 43438726
4-amino-3-benzylsulfanylbenzamide
CID 55189643
3-[(2-amino-5-bromophenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79533537

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid (CID 115461031) is 2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid is Nc1ccc(Br)cc1SCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid?
The InChIKey is JNXFVAFLQCQDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c16-12-5-6-13(17)14(8-12)20-9-11-4-2-1-3-10(11)7-15(18)19/h1-6,8H,7,9,17H2,(H,18,19).
What are the key properties of 2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid?
2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid has a molecular weight of 352.25 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid is sourced from PubChem (CID 115461031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).