(6R)-3-(2-bromophenyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione

C13H15BrN2O2S — CID 155955741

IUPAC(6R)-3-(2-bromophenyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione
SMILESCSCC[C@H]1NC(=O)C(c2ccccc2Br)NC1=O
InChIInChI=1S/C13H15BrN2O2S/c1-19-7-6-10-12(17)16-11(13(18)15-10)8-4-2-3-5-9(8)14/h2-5,10-11H,6-7H2,1H3,(H,15,18)(H,16,17)/t10-,11?/m1/s1
InChIKeyDLQXYDKZDMJAKJ-NFJWQWPMSA-N
MW343.25 g/mol
LogP1.86
Rot. Bonds4

About (6R)-3-(2-bromophenyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione

(6R)-3-(2-bromophenyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione (PubChem CID 155955741) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is (6R)-3-(2-bromophenyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(6R)-3-(2-bromophenyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione
PubChem CID155955741
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name(6R)-3-(2-bromophenyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione
SMILESCSCC[C@H]1NC(=O)C(c2ccccc2Br)NC1=O
InChIInChI=1S/C13H15BrN2O2S/c1-19-7-6-10-12(17)16-11(13(18)15-10)8-4-2-3-5-9(8)14/h2-5,10-11H,6-7H2,1H3,(H,15,18)(H,16,17)/t10-,11?/m1/s1
InChIKeyDLQXYDKZDMJAKJ-NFJWQWPMSA-N
XLogP1.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-(2-bromophenyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione?
The IUPAC name of (6R)-3-(2-bromophenyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione (CID 155955741) is (6R)-3-(2-bromophenyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione.
What is the SMILES notation for (6R)-3-(2-bromophenyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione?
The canonical SMILES for (6R)-3-(2-bromophenyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione is CSCC[C@H]1NC(=O)C(c2ccccc2Br)NC1=O.
What is the InChIKey of (6R)-3-(2-bromophenyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione?
The InChIKey is DLQXYDKZDMJAKJ-NFJWQWPMSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-19-7-6-10-12(17)16-11(13(18)15-10)8-4-2-3-5-9(8)14/h2-5,10-11H,6-7H2,1H3,(H,15,18)(H,16,17)/t10-,11?/m1/s1.
What are the key properties of (6R)-3-(2-bromophenyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione?
(6R)-3-(2-bromophenyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione has a molecular weight of 343.25 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(2-bromophenyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione is sourced from PubChem (CID 155955741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).