(S)-(6-bromo-1,3-benzodioxol-5-yl)-thiophen-2-ylmethanamine;hydrochloride

C12H11BrClNO2S — CID 171213203

IUPAC(S)-(6-bromo-1,3-benzodioxol-5-yl)-thiophen-2-ylmethanamine;hydrochloride
SMILESCl.N[C@H](c1cccs1)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H10BrNO2S.ClH/c13-8-5-10-9(15-6-16-10)4-7(8)12(14)11-2-1-3-17-11;/h1-5,12H,6,14H2;1H/t12-;/m0./s1
InChIKeyWLGSZMWUTOQYPG-YDALLXLXSA-N
MW348.65 g/mol
LogP3.71
Rot. Bonds2

About (S)-(6-bromo-1,3-benzodioxol-5-yl)-thiophen-2-ylmethanamine;hydrochloride

(S)-(6-bromo-1,3-benzodioxol-5-yl)-thiophen-2-ylmethanamine;hydrochloride (PubChem CID 171213203) has the molecular formula C12H11BrClNO2S and a molecular weight of 348.65 g/mol. Its IUPAC name is (S)-(6-bromo-1,3-benzodioxol-5-yl)-thiophen-2-ylmethanamine;hydrochloride.

Molecular Properties

Compound Name(S)-(6-bromo-1,3-benzodioxol-5-yl)-thiophen-2-ylmethanamine;hydrochloride
PubChem CID171213203
Molecular FormulaC12H11BrClNO2S
Molecular Weight348.65 g/mol
Exact Mass346.94
IUPAC Name(S)-(6-bromo-1,3-benzodioxol-5-yl)-thiophen-2-ylmethanamine;hydrochloride
SMILESCl.N[C@H](c1cccs1)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H10BrNO2S.ClH/c13-8-5-10-9(15-6-16-10)4-7(8)12(14)11-2-1-3-17-11;/h1-5,12H,6,14H2;1H/t12-;/m0./s1
InChIKeyWLGSZMWUTOQYPG-YDALLXLXSA-N
XLogP3.71
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.65
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (S)-(6-bromo-1,3-benzodioxol-5-yl)-thiophen-2-ylmethanamine;hydrochloride 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 (S)-(6-bromo-1,3-benzodioxol-5-yl)-thiophen-2-ylmethanamine;hydrochloride?
The IUPAC name of (S)-(6-bromo-1,3-benzodioxol-5-yl)-thiophen-2-ylmethanamine;hydrochloride (CID 171213203) is (S)-(6-bromo-1,3-benzodioxol-5-yl)-thiophen-2-ylmethanamine;hydrochloride.
What is the SMILES notation for (S)-(6-bromo-1,3-benzodioxol-5-yl)-thiophen-2-ylmethanamine;hydrochloride?
The canonical SMILES for (S)-(6-bromo-1,3-benzodioxol-5-yl)-thiophen-2-ylmethanamine;hydrochloride is Cl.N[C@H](c1cccs1)c1cc2c(cc1Br)OCO2.
What is the InChIKey of (S)-(6-bromo-1,3-benzodioxol-5-yl)-thiophen-2-ylmethanamine;hydrochloride?
The InChIKey is WLGSZMWUTOQYPG-YDALLXLXSA-N. The full InChI is InChI=1S/C12H10BrNO2S.ClH/c13-8-5-10-9(15-6-16-10)4-7(8)12(14)11-2-1-3-17-11;/h1-5,12H,6,14H2;1H/t12-;/m0./s1.
What are the key properties of (S)-(6-bromo-1,3-benzodioxol-5-yl)-thiophen-2-ylmethanamine;hydrochloride?
(S)-(6-bromo-1,3-benzodioxol-5-yl)-thiophen-2-ylmethanamine;hydrochloride has a molecular weight of 348.65 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(6-bromo-1,3-benzodioxol-5-yl)-thiophen-2-ylmethanamine;hydrochloride is sourced from PubChem (CID 171213203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).