(3S)-3-(2-methylsulfanylethyl)piperazine-2,6-dione

C7H12N2O2S — CID 177371444

IUPAC(3S)-3-(2-methylsulfanylethyl)piperazine-2,6-dione
SMILESCSCC[C@@H]1NCC(=O)NC1=O
InChIInChI=1S/C7H12N2O2S/c1-12-3-2-5-7(11)9-6(10)4-8-5/h5,8H,2-4H2,1H3,(H,9,10,11)/t5-/m0/s1
InChIKeyCHMOLFRDZFBDNV-YFKPBYRVSA-N
MW188.25 g/mol
LogP-0.65
Rot. Bonds3

About (3S)-3-(2-methylsulfanylethyl)piperazine-2,6-dione

(3S)-3-(2-methylsulfanylethyl)piperazine-2,6-dione (PubChem CID 177371444) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is (3S)-3-(2-methylsulfanylethyl)piperazine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-(2-methylsulfanylethyl)piperazine-2,6-dione
PubChem CID177371444
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name(3S)-3-(2-methylsulfanylethyl)piperazine-2,6-dione
SMILESCSCC[C@@H]1NCC(=O)NC1=O
InChIInChI=1S/C7H12N2O2S/c1-12-3-2-5-7(11)9-6(10)4-8-5/h5,8H,2-4H2,1H3,(H,9,10,11)/t5-/m0/s1
InChIKeyCHMOLFRDZFBDNV-YFKPBYRVSA-N
XLogP-0.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylsulfanylethyl)piperazine-2,6-dione?
The IUPAC name of (3S)-3-(2-methylsulfanylethyl)piperazine-2,6-dione (CID 177371444) is (3S)-3-(2-methylsulfanylethyl)piperazine-2,6-dione.
What is the SMILES notation for (3S)-3-(2-methylsulfanylethyl)piperazine-2,6-dione?
The canonical SMILES for (3S)-3-(2-methylsulfanylethyl)piperazine-2,6-dione is CSCC[C@@H]1NCC(=O)NC1=O.
What is the InChIKey of (3S)-3-(2-methylsulfanylethyl)piperazine-2,6-dione?
The InChIKey is CHMOLFRDZFBDNV-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-12-3-2-5-7(11)9-6(10)4-8-5/h5,8H,2-4H2,1H3,(H,9,10,11)/t5-/m0/s1.
What are the key properties of (3S)-3-(2-methylsulfanylethyl)piperazine-2,6-dione?
(3S)-3-(2-methylsulfanylethyl)piperazine-2,6-dione has a molecular weight of 188.25 g/mol, XLogP of -0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylsulfanylethyl)piperazine-2,6-dione is sourced from PubChem (CID 177371444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).