(3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid

C15H18BrNO3S — CID 81120263

IUPAC(3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
SMILESCc1cc(Br)ccc1SCC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C15H18BrNO3S/c1-10-7-12(16)4-5-13(10)21-9-14(18)17-6-2-3-11(8-17)15(19)20/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyBBIZAPPRBBMJJT-NSHDSACASA-N
MW372.28 g/mol
LogP3.17
Rot. Bonds4

About (3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid

(3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid (PubChem CID 81120263) has the molecular formula C15H18BrNO3S and a molecular weight of 372.28 g/mol. Its IUPAC name is (3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
PubChem CID81120263
Molecular FormulaC15H18BrNO3S
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name(3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
SMILESCc1cc(Br)ccc1SCC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C15H18BrNO3S/c1-10-7-12(16)4-5-13(10)21-9-14(18)17-6-2-3-11(8-17)15(19)20/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyBBIZAPPRBBMJJT-NSHDSACASA-N
XLogP3.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 43239598
2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 60634872
(3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81125681
(3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120220
2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029886
1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 78784822
2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119636073
2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957029
1-[2-(2-amino-5-bromophenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 79520324
1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid
CID 117008239
(3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 119173833
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromo-2-methylphenyl)sulfanylethanone;hydrochloride
CID 120655926

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid (CID 81120263) is (3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid is Cc1cc(Br)ccc1SCC(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid?
The InChIKey is BBIZAPPRBBMJJT-NSHDSACASA-N. The full InChI is InChI=1S/C15H18BrNO3S/c1-10-7-12(16)4-5-13(10)21-9-14(18)17-6-2-3-11(8-17)15(19)20/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid has a molecular weight of 372.28 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81120263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).