3-[2-amino-1-(4-bromo-5-methylthiophen-2-yl)ethoxy]propan-1-ol

C10H16BrNO2S — CID 103377420

IUPAC3-[2-amino-1-(4-bromo-5-methylthiophen-2-yl)ethoxy]propan-1-ol
SMILESCc1sc(C(CN)OCCCO)cc1Br
InChIInChI=1S/C10H16BrNO2S/c1-7-8(11)5-10(15-7)9(6-12)14-4-2-3-13/h5,9,13H,2-4,6,12H2,1H3
InChIKeyAVNWXUWDWYJLKD-UHFFFAOYSA-N
MW294.21 g/mol
LogP2.22
Rot. Bonds6

About 3-[2-amino-1-(4-bromo-5-methylthiophen-2-yl)ethoxy]propan-1-ol

3-[2-amino-1-(4-bromo-5-methylthiophen-2-yl)ethoxy]propan-1-ol (PubChem CID 103377420) has the molecular formula C10H16BrNO2S and a molecular weight of 294.21 g/mol. Its IUPAC name is 3-[2-amino-1-(4-bromo-5-methylthiophen-2-yl)ethoxy]propan-1-ol.

Molecular Properties

Compound Name3-[2-amino-1-(4-bromo-5-methylthiophen-2-yl)ethoxy]propan-1-ol
PubChem CID103377420
Molecular FormulaC10H16BrNO2S
Molecular Weight294.21 g/mol
Exact Mass293.01
IUPAC Name3-[2-amino-1-(4-bromo-5-methylthiophen-2-yl)ethoxy]propan-1-ol
SMILESCc1sc(C(CN)OCCCO)cc1Br
InChIInChI=1S/C10H16BrNO2S/c1-7-8(11)5-10(15-7)9(6-12)14-4-2-3-13/h5,9,13H,2-4,6,12H2,1H3
InChIKeyAVNWXUWDWYJLKD-UHFFFAOYSA-N
XLogP2.22
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.21
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(4-bromo-5-methylthiophen-2-yl)ethoxy]propan-1-ol?
The IUPAC name of 3-[2-amino-1-(4-bromo-5-methylthiophen-2-yl)ethoxy]propan-1-ol (CID 103377420) is 3-[2-amino-1-(4-bromo-5-methylthiophen-2-yl)ethoxy]propan-1-ol.
What is the SMILES notation for 3-[2-amino-1-(4-bromo-5-methylthiophen-2-yl)ethoxy]propan-1-ol?
The canonical SMILES for 3-[2-amino-1-(4-bromo-5-methylthiophen-2-yl)ethoxy]propan-1-ol is Cc1sc(C(CN)OCCCO)cc1Br.
What is the InChIKey of 3-[2-amino-1-(4-bromo-5-methylthiophen-2-yl)ethoxy]propan-1-ol?
The InChIKey is AVNWXUWDWYJLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO2S/c1-7-8(11)5-10(15-7)9(6-12)14-4-2-3-13/h5,9,13H,2-4,6,12H2,1H3.
What are the key properties of 3-[2-amino-1-(4-bromo-5-methylthiophen-2-yl)ethoxy]propan-1-ol?
3-[2-amino-1-(4-bromo-5-methylthiophen-2-yl)ethoxy]propan-1-ol has a molecular weight of 294.21 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(4-bromo-5-methylthiophen-2-yl)ethoxy]propan-1-ol is sourced from PubChem (CID 103377420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).