4-[2-(4-bromophenyl)sulfanylethyl]piperidine-1-carboxylic acid

C14H18BrNO2S — CID 155213192

IUPAC4-[2-(4-bromophenyl)sulfanylethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CCSc2ccc(Br)cc2)CC1
InChIInChI=1S/C14H18BrNO2S/c15-12-1-3-13(4-2-12)19-10-7-11-5-8-16(9-6-11)14(17)18/h1-4,11H,5-10H2,(H,17,18)
InChIKeyYKKCQOFEFJODCV-UHFFFAOYSA-N
MW344.27 g/mol
LogP4.32
Rot. Bonds4

About 4-[2-(4-bromophenyl)sulfanylethyl]piperidine-1-carboxylic acid

4-[2-(4-bromophenyl)sulfanylethyl]piperidine-1-carboxylic acid (PubChem CID 155213192) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)sulfanylethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)sulfanylethyl]piperidine-1-carboxylic acid
PubChem CID155213192
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name4-[2-(4-bromophenyl)sulfanylethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CCSc2ccc(Br)cc2)CC1
InChIInChI=1S/C14H18BrNO2S/c15-12-1-3-13(4-2-12)19-10-7-11-5-8-16(9-6-11)14(17)18/h1-4,11H,5-10H2,(H,17,18)
InChIKeyYKKCQOFEFJODCV-UHFFFAOYSA-N
XLogP4.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoro-1-[4-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone
CID 18342565
1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid
CID 119166762
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(4-bromophenyl)sulfanylbutan-1-one;hydrochloride
CID 119484667
1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid
CID 119355314
4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylic acid
CID 151085565
4-(2-acetylsulfanylethyl)piperidine-1-carboxylic acid
CID 87917137
propan-2-yl 4-[(4-bromophenyl)sulfanylmethyl]piperidine-1-carboxylate
CID 66672731
(3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 119174244
4-(4-bromophenyl)sulfanyl-2-(cyclopropylamino)butanoic acid
CID 63035692
3-(4-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one
CID 55997090
2-[1-[2-(4-bromophenyl)sulfanylacetyl]piperidin-3-yl]acetic acid
CID 62690236
4-(3-phenylpropyl)piperidine-1-carboxylic acid
CID 67759674

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)sulfanylethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-(4-bromophenyl)sulfanylethyl]piperidine-1-carboxylic acid (CID 155213192) is 4-[2-(4-bromophenyl)sulfanylethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(4-bromophenyl)sulfanylethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-(4-bromophenyl)sulfanylethyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(CCSc2ccc(Br)cc2)CC1.
What is the InChIKey of 4-[2-(4-bromophenyl)sulfanylethyl]piperidine-1-carboxylic acid?
The InChIKey is YKKCQOFEFJODCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c15-12-1-3-13(4-2-12)19-10-7-11-5-8-16(9-6-11)14(17)18/h1-4,11H,5-10H2,(H,17,18).
What are the key properties of 4-[2-(4-bromophenyl)sulfanylethyl]piperidine-1-carboxylic acid?
4-[2-(4-bromophenyl)sulfanylethyl]piperidine-1-carboxylic acid has a molecular weight of 344.27 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)sulfanylethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 155213192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).