2-(4-bromothiophen-2-yl)-2-(1-methylpiperidin-4-yl)ethanol

C12H18BrNOS — CID 116825237

IUPAC2-(4-bromothiophen-2-yl)-2-(1-methylpiperidin-4-yl)ethanol
SMILESCN1CCC(C(CO)c2cc(Br)cs2)CC1
InChIInChI=1S/C12H18BrNOS/c1-14-4-2-9(3-5-14)11(7-15)12-6-10(13)8-16-12/h6,8-9,11,15H,2-5,7H2,1H3
InChIKeyYBXCYTXKAKWQBM-UHFFFAOYSA-N
MW304.25 g/mol
LogP2.93
Rot. Bonds3

About 2-(4-bromothiophen-2-yl)-2-(1-methylpiperidin-4-yl)ethanol

2-(4-bromothiophen-2-yl)-2-(1-methylpiperidin-4-yl)ethanol (PubChem CID 116825237) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-2-(1-methylpiperidin-4-yl)ethanol.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-2-(1-methylpiperidin-4-yl)ethanol
PubChem CID116825237
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name2-(4-bromothiophen-2-yl)-2-(1-methylpiperidin-4-yl)ethanol
SMILESCN1CCC(C(CO)c2cc(Br)cs2)CC1
InChIInChI=1S/C12H18BrNOS/c1-14-4-2-9(3-5-14)11(7-15)12-6-10(13)8-16-12/h6,8-9,11,15H,2-5,7H2,1H3
InChIKeyYBXCYTXKAKWQBM-UHFFFAOYSA-N
XLogP2.93
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-2-(1-methylpiperidin-4-yl)ethanol?
The IUPAC name of 2-(4-bromothiophen-2-yl)-2-(1-methylpiperidin-4-yl)ethanol (CID 116825237) is 2-(4-bromothiophen-2-yl)-2-(1-methylpiperidin-4-yl)ethanol.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-2-(1-methylpiperidin-4-yl)ethanol?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-2-(1-methylpiperidin-4-yl)ethanol is CN1CCC(C(CO)c2cc(Br)cs2)CC1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-2-(1-methylpiperidin-4-yl)ethanol?
The InChIKey is YBXCYTXKAKWQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-14-4-2-9(3-5-14)11(7-15)12-6-10(13)8-16-12/h6,8-9,11,15H,2-5,7H2,1H3.
What are the key properties of 2-(4-bromothiophen-2-yl)-2-(1-methylpiperidin-4-yl)ethanol?
2-(4-bromothiophen-2-yl)-2-(1-methylpiperidin-4-yl)ethanol has a molecular weight of 304.25 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-2-(1-methylpiperidin-4-yl)ethanol is sourced from PubChem (CID 116825237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).