2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone

C13H16BrNO2S — CID 79029886

IUPAC2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESCc1cc(Br)ccc1SCC(=O)N1CC[C@H](O)C1
InChIInChI=1S/C13H16BrNO2S/c1-9-6-10(14)2-3-12(9)18-8-13(17)15-5-4-11(16)7-15/h2-3,6,11,16H,4-5,7-8H2,1H3/t11-/m0/s1
InChIKeySZZVTZNNLBVUTI-NSHDSACASA-N
MW330.25 g/mol
LogP2.44
Rot. Bonds3

About 2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone

2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 79029886) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
PubChem CID79029886
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESCc1cc(Br)ccc1SCC(=O)N1CC[C@H](O)C1
InChIInChI=1S/C13H16BrNO2S/c1-9-6-10(14)2-3-12(9)18-8-13(17)15-5-4-11(16)7-15/h2-3,6,11,16H,4-5,7-8H2,1H3/t11-/m0/s1
InChIKeySZZVTZNNLBVUTI-NSHDSACASA-N
XLogP2.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-(4-bromo-2-methylphenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119539427
1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 43239598
(3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120263
2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 60634872
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
ethyl 4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazine-1-carboxylate
CID 55348247
2-[4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide
CID 78803723
2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029410
2-(3-bromophenyl)sulfanyl-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 97331088
1-(3-hydroxyazetidin-1-yl)-2-(2-methylphenyl)sulfanylethanone
CID 63106968

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone (CID 79029886) is 2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone is Cc1cc(Br)ccc1SCC(=O)N1CC[C@H](O)C1.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is SZZVTZNNLBVUTI-NSHDSACASA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-9-6-10(14)2-3-12(9)18-8-13(17)15-5-4-11(16)7-15/h2-3,6,11,16H,4-5,7-8H2,1H3/t11-/m0/s1.
What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 330.25 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 79029886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).