(4-bromo-2-sulfanylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone

C14H18BrNO2S — CID 107229127

IUPAC(4-bromo-2-sulfanylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1S)N1CCCC(CCO)C1
InChIInChI=1S/C14H18BrNO2S/c15-11-3-4-12(13(19)8-11)14(18)16-6-1-2-10(9-16)5-7-17/h3-4,8,10,17,19H,1-2,5-7,9H2
InChIKeyUWCGVXPUONWASL-UHFFFAOYSA-N
MW344.27 g/mol
LogP2.97
Rot. Bonds3

About (4-bromo-2-sulfanylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone

(4-bromo-2-sulfanylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone (PubChem CID 107229127) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is (4-bromo-2-sulfanylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2-sulfanylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
PubChem CID107229127
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name(4-bromo-2-sulfanylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1S)N1CCCC(CCO)C1
InChIInChI=1S/C14H18BrNO2S/c15-11-3-4-12(13(19)8-11)14(18)16-6-1-2-10(9-16)5-7-17/h3-4,8,10,17,19H,1-2,5-7,9H2
InChIKeyUWCGVXPUONWASL-UHFFFAOYSA-N
XLogP2.97
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3-(2-hydroxyethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone
CID 107229128
(3-bromophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62372501
[4-bromo-2-(trifluoromethyl)phenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 103925368
(3,5-dibromophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 103909359
(4-bromo-2-sulfanylphenyl)-(3-methoxypiperidin-1-yl)methanone
CID 107036874
(5-bromo-2-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 113268886
(4-bromo-2-chlorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone
CID 80669190
(5-amino-2-bromophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107209671
(2,4-dimethylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62373006
(2,4-dichlorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 55209548
(5-bromo-2-chloro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 103855464
(2,5-dichlorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62371472

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-sulfanylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone?
The IUPAC name of (4-bromo-2-sulfanylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone (CID 107229127) is (4-bromo-2-sulfanylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-2-sulfanylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-bromo-2-sulfanylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone is O=C(c1ccc(Br)cc1S)N1CCCC(CCO)C1.
What is the InChIKey of (4-bromo-2-sulfanylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone?
The InChIKey is UWCGVXPUONWASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c15-11-3-4-12(13(19)8-11)14(18)16-6-1-2-10(9-16)5-7-17/h3-4,8,10,17,19H,1-2,5-7,9H2.
What are the key properties of (4-bromo-2-sulfanylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone?
(4-bromo-2-sulfanylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone has a molecular weight of 344.27 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-sulfanylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 107229127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).