2-(4-bromophenyl)sulfanyl-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone

C15H20BrNO2S — CID 60741401

IUPAC2-(4-bromophenyl)sulfanyl-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone
SMILESO=C(CSc1ccc(Br)cc1)N1CCCCC1CCO
InChIInChI=1S/C15H20BrNO2S/c16-12-4-6-14(7-5-12)20-11-15(19)17-9-2-1-3-13(17)8-10-18/h4-7,13,18H,1-3,8-11H2
InChIKeyDNWQGKYVLWMMMU-UHFFFAOYSA-N
MW358.30 g/mol
LogP3.30
Rot. Bonds5

About 2-(4-bromophenyl)sulfanyl-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone

2-(4-bromophenyl)sulfanyl-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone (PubChem CID 60741401) has the molecular formula C15H20BrNO2S and a molecular weight of 358.30 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone
PubChem CID60741401
Molecular FormulaC15H20BrNO2S
Molecular Weight358.30 g/mol
Exact Mass357.04
IUPAC Name2-(4-bromophenyl)sulfanyl-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone
SMILESO=C(CSc1ccc(Br)cc1)N1CCCCC1CCO
InChIInChI=1S/C15H20BrNO2S/c16-12-4-6-14(7-5-12)20-11-15(19)17-9-2-1-3-13(17)8-10-18/h4-7,13,18H,1-3,8-11H2
InChIKeyDNWQGKYVLWMMMU-UHFFFAOYSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)sulfanyl-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66261847
1-[2-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 112748355
N-[(E)-2-(4-bromophenyl)ethenyl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 108908969
2-(4-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 43299054
3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid
CID 62217286
(5-bromo-2-pyridinyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62958660
N-[2-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-2-yl]ethyl]methanesulfonamide
CID 87009534
2-(4-bromophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2351345
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 79030516
4-(4-bromophenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119649863
2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid
CID 61371865
1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone
CID 80659749

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone (CID 60741401) is 2-(4-bromophenyl)sulfanyl-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone is O=C(CSc1ccc(Br)cc1)N1CCCCC1CCO.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone?
The InChIKey is DNWQGKYVLWMMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2S/c16-12-4-6-14(7-5-12)20-11-15(19)17-9-2-1-3-13(17)8-10-18/h4-7,13,18H,1-3,8-11H2.
What are the key properties of 2-(4-bromophenyl)sulfanyl-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone?
2-(4-bromophenyl)sulfanyl-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone has a molecular weight of 358.30 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 60741401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).