[2-(4-bromophenyl)-2-oxoethyl] (2R)-2-(methoxymethyl)pyrrolidine-1-carbodithioate

C15H18BrNO2S2 — CID 15315155

IUPAC[2-(4-bromophenyl)-2-oxoethyl] (2R)-2-(methoxymethyl)pyrrolidine-1-carbodithioate
SMILESCOC[C@H]1CCCN1C(=S)SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO2S2/c1-19-9-13-3-2-8-17(13)15(20)21-10-14(18)11-4-6-12(16)7-5-11/h4-7,13H,2-3,8-10H2,1H3/t13-/m1/s1
InChIKeySIXGMBLBYQWMGE-CYBMUJFWSA-N
MW388.35 g/mol
LogP3.76
Rot. Bonds5

About [2-(4-bromophenyl)-2-oxoethyl] (2R)-2-(methoxymethyl)pyrrolidine-1-carbodithioate

[2-(4-bromophenyl)-2-oxoethyl] (2R)-2-(methoxymethyl)pyrrolidine-1-carbodithioate (PubChem CID 15315155) has the molecular formula C15H18BrNO2S2 and a molecular weight of 388.35 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (2R)-2-(methoxymethyl)pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] (2R)-2-(methoxymethyl)pyrrolidine-1-carbodithioate
PubChem CID15315155
Molecular FormulaC15H18BrNO2S2
Molecular Weight388.35 g/mol
Exact Mass387.00
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] (2R)-2-(methoxymethyl)pyrrolidine-1-carbodithioate
SMILESCOC[C@H]1CCCN1C(=S)SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO2S2/c1-19-9-13-3-2-8-17(13)15(20)21-10-14(18)11-4-6-12(16)7-5-11/h4-7,13H,2-3,8-10H2,1H3/t13-/m1/s1
InChIKeySIXGMBLBYQWMGE-CYBMUJFWSA-N
XLogP3.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dichlorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866902
ethane;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 143652915
1-(4-bromophenyl)-2-(3-methoxypiperidin-1-yl)ethanone
CID 102960713
cyclohexyl-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110869949
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 66861500
5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 58714770
[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone
CID 118775706
1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone
CID 22719915
[4-(3-hydroxy-3-methylbutyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 56912025
1-(4-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one
CID 79312393
(2R)-2-chloro-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 129499508
(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965129

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (2R)-2-(methoxymethyl)pyrrolidine-1-carbodithioate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (2R)-2-(methoxymethyl)pyrrolidine-1-carbodithioate (CID 15315155) is [2-(4-bromophenyl)-2-oxoethyl] (2R)-2-(methoxymethyl)pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (2R)-2-(methoxymethyl)pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (2R)-2-(methoxymethyl)pyrrolidine-1-carbodithioate is COC[C@H]1CCCN1C(=S)SCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (2R)-2-(methoxymethyl)pyrrolidine-1-carbodithioate?
The InChIKey is SIXGMBLBYQWMGE-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18BrNO2S2/c1-19-9-13-3-2-8-17(13)15(20)21-10-14(18)11-4-6-12(16)7-5-11/h4-7,13H,2-3,8-10H2,1H3/t13-/m1/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (2R)-2-(methoxymethyl)pyrrolidine-1-carbodithioate?
[2-(4-bromophenyl)-2-oxoethyl] (2R)-2-(methoxymethyl)pyrrolidine-1-carbodithioate has a molecular weight of 388.35 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] (2R)-2-(methoxymethyl)pyrrolidine-1-carbodithioate is sourced from PubChem (CID 15315155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).