3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol

C8H12BrNO2S — CID 61011770

IUPAC3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol
SMILESOCC(O)CNCc1ccc(Br)s1
InChIInChI=1S/C8H12BrNO2S/c9-8-2-1-7(13-8)4-10-3-6(12)5-11/h1-2,6,10-12H,3-5H2
InChIKeyUXCCRZXKYWNXDR-UHFFFAOYSA-N
MW266.16 g/mol
LogP0.95
Rot. Bonds5

About 3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol

3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol (PubChem CID 61011770) has the molecular formula C8H12BrNO2S and a molecular weight of 266.16 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol
PubChem CID61011770
Molecular FormulaC8H12BrNO2S
Molecular Weight266.16 g/mol
Exact Mass264.98
IUPAC Name3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol
SMILESOCC(O)CNCc1ccc(Br)s1
InChIInChI=1S/C8H12BrNO2S/c9-8-2-1-7(13-8)4-10-3-6(12)5-11/h1-2,6,10-12H,3-5H2
InChIKeyUXCCRZXKYWNXDR-UHFFFAOYSA-N
XLogP0.95
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.16
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol 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 3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol?
The IUPAC name of 3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol (CID 61011770) is 3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol is OCC(O)CNCc1ccc(Br)s1.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol?
The InChIKey is UXCCRZXKYWNXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO2S/c9-8-2-1-7(13-8)4-10-3-6(12)5-11/h1-2,6,10-12H,3-5H2.
What are the key properties of 3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol?
3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol has a molecular weight of 266.16 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol is sourced from PubChem (CID 61011770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).