(3S)-1-[(4-bromothiophen-2-yl)methyl]piperidin-1-ium-3-ol

C10H15BrNOS+ — CID 6936887

IUPAC(3S)-1-[(4-bromothiophen-2-yl)methyl]piperidin-1-ium-3-ol
SMILESO[C@H]1CCC[NH+](Cc2cc(Br)cs2)C1
InChIInChI=1S/C10H14BrNOS/c11-8-4-10(14-7-8)6-12-3-1-2-9(13)5-12/h4,7,9,13H,1-3,5-6H2/p+1/t9-/m0/s1
InChIKeyBNRKCYBLYMEXOX-VIFPVBQESA-O
MW277.21 g/mol
LogP1.05
Rot. Bonds2

About (3S)-1-[(4-bromothiophen-2-yl)methyl]piperidin-1-ium-3-ol

(3S)-1-[(4-bromothiophen-2-yl)methyl]piperidin-1-ium-3-ol (PubChem CID 6936887) has the molecular formula C10H15BrNOS+ and a molecular weight of 277.21 g/mol. Its IUPAC name is (3S)-1-[(4-bromothiophen-2-yl)methyl]piperidin-1-ium-3-ol.

Molecular Properties

Compound Name(3S)-1-[(4-bromothiophen-2-yl)methyl]piperidin-1-ium-3-ol
PubChem CID6936887
Molecular FormulaC10H15BrNOS+
Molecular Weight277.21 g/mol
Exact Mass276.01
IUPAC Name(3S)-1-[(4-bromothiophen-2-yl)methyl]piperidin-1-ium-3-ol
SMILESO[C@H]1CCC[NH+](Cc2cc(Br)cs2)C1
InChIInChI=1S/C10H14BrNOS/c11-8-4-10(14-7-8)6-12-3-1-2-9(13)5-12/h4,7,9,13H,1-3,5-6H2/p+1/t9-/m0/s1
InChIKeyBNRKCYBLYMEXOX-VIFPVBQESA-O
XLogP1.05
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-bromothiophen-2-yl)methyl]piperidin-1-ium-3-ol?
The IUPAC name of (3S)-1-[(4-bromothiophen-2-yl)methyl]piperidin-1-ium-3-ol (CID 6936887) is (3S)-1-[(4-bromothiophen-2-yl)methyl]piperidin-1-ium-3-ol.
What is the SMILES notation for (3S)-1-[(4-bromothiophen-2-yl)methyl]piperidin-1-ium-3-ol?
The canonical SMILES for (3S)-1-[(4-bromothiophen-2-yl)methyl]piperidin-1-ium-3-ol is O[C@H]1CCC[NH+](Cc2cc(Br)cs2)C1.
What is the InChIKey of (3S)-1-[(4-bromothiophen-2-yl)methyl]piperidin-1-ium-3-ol?
The InChIKey is BNRKCYBLYMEXOX-VIFPVBQESA-O. The full InChI is InChI=1S/C10H14BrNOS/c11-8-4-10(14-7-8)6-12-3-1-2-9(13)5-12/h4,7,9,13H,1-3,5-6H2/p+1/t9-/m0/s1.
What are the key properties of (3S)-1-[(4-bromothiophen-2-yl)methyl]piperidin-1-ium-3-ol?
(3S)-1-[(4-bromothiophen-2-yl)methyl]piperidin-1-ium-3-ol has a molecular weight of 277.21 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-bromothiophen-2-yl)methyl]piperidin-1-ium-3-ol is sourced from PubChem (CID 6936887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).