4-[2-(aminomethyl)phenyl]sulfanylbenzene-1,2-diol;hydrobromide

C13H14BrNO2S — CID 3080330

IUPAC4-[2-(aminomethyl)phenyl]sulfanylbenzene-1,2-diol;hydrobromide
SMILESBr.NCc1ccccc1Sc1ccc(O)c(O)c1
InChIInChI=1S/C13H13NO2S.BrH/c14-8-9-3-1-2-4-13(9)17-10-5-6-11(15)12(16)7-10;/h1-7,15-16H,8,14H2;1H
InChIKeyLKAYUBYPKNZUSM-UHFFFAOYSA-N
MW328.23 g/mol
LogP3.29
Rot. Bonds3

About 4-[2-(aminomethyl)phenyl]sulfanylbenzene-1,2-diol;hydrobromide

4-[2-(aminomethyl)phenyl]sulfanylbenzene-1,2-diol;hydrobromide (PubChem CID 3080330) has the molecular formula C13H14BrNO2S and a molecular weight of 328.23 g/mol. Its IUPAC name is 4-[2-(aminomethyl)phenyl]sulfanylbenzene-1,2-diol;hydrobromide.

Molecular Properties

Compound Name4-[2-(aminomethyl)phenyl]sulfanylbenzene-1,2-diol;hydrobromide
PubChem CID3080330
Molecular FormulaC13H14BrNO2S
Molecular Weight328.23 g/mol
Exact Mass326.99
IUPAC Name4-[2-(aminomethyl)phenyl]sulfanylbenzene-1,2-diol;hydrobromide
SMILESBr.NCc1ccccc1Sc1ccc(O)c(O)c1
InChIInChI=1S/C13H13NO2S.BrH/c14-8-9-3-1-2-4-13(9)17-10-5-6-11(15)12(16)7-10;/h1-7,15-16H,8,14H2;1H
InChIKeyLKAYUBYPKNZUSM-UHFFFAOYSA-N
XLogP3.29
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[2-(aminomethyl)phenyl]sulfanylbenzene-1,2-diol;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)phenyl]sulfanylbenzene-1,2-diol;hydrobromide?
The IUPAC name of 4-[2-(aminomethyl)phenyl]sulfanylbenzene-1,2-diol;hydrobromide (CID 3080330) is 4-[2-(aminomethyl)phenyl]sulfanylbenzene-1,2-diol;hydrobromide.
What is the SMILES notation for 4-[2-(aminomethyl)phenyl]sulfanylbenzene-1,2-diol;hydrobromide?
The canonical SMILES for 4-[2-(aminomethyl)phenyl]sulfanylbenzene-1,2-diol;hydrobromide is Br.NCc1ccccc1Sc1ccc(O)c(O)c1.
What is the InChIKey of 4-[2-(aminomethyl)phenyl]sulfanylbenzene-1,2-diol;hydrobromide?
The InChIKey is LKAYUBYPKNZUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S.BrH/c14-8-9-3-1-2-4-13(9)17-10-5-6-11(15)12(16)7-10;/h1-7,15-16H,8,14H2;1H.
What are the key properties of 4-[2-(aminomethyl)phenyl]sulfanylbenzene-1,2-diol;hydrobromide?
4-[2-(aminomethyl)phenyl]sulfanylbenzene-1,2-diol;hydrobromide has a molecular weight of 328.23 g/mol, XLogP of 3.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)phenyl]sulfanylbenzene-1,2-diol;hydrobromide is sourced from PubChem (CID 3080330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).