(3S,6R)-3-(2-methylpropyl)-6-(sulfanylmethyl)piperazine-2,5-dione

C9H16N2O2S — CID 57345574

IUPAC(3S,6R)-3-(2-methylpropyl)-6-(sulfanylmethyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CS)NC1=O
InChIInChI=1S/C9H16N2O2S/c1-5(2)3-6-8(12)11-7(4-14)9(13)10-6/h5-7,14H,3-4H2,1-2H3,(H,10,13)(H,11,12)/t6-,7-/m0/s1
InChIKeyUIFAVICPOCVICS-BQBZGAKWSA-N
MW216.31 g/mol
LogP-0.05
Rot. Bonds3

About (3S,6R)-3-(2-methylpropyl)-6-(sulfanylmethyl)piperazine-2,5-dione

(3S,6R)-3-(2-methylpropyl)-6-(sulfanylmethyl)piperazine-2,5-dione (PubChem CID 57345574) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is (3S,6R)-3-(2-methylpropyl)-6-(sulfanylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6R)-3-(2-methylpropyl)-6-(sulfanylmethyl)piperazine-2,5-dione
PubChem CID57345574
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name(3S,6R)-3-(2-methylpropyl)-6-(sulfanylmethyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CS)NC1=O
InChIInChI=1S/C9H16N2O2S/c1-5(2)3-6-8(12)11-7(4-14)9(13)10-6/h5-7,14H,3-4H2,1-2H3,(H,10,13)(H,11,12)/t6-,7-/m0/s1
InChIKeyUIFAVICPOCVICS-BQBZGAKWSA-N
XLogP-0.05
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-(2-methylpropyl)-6-(sulfanylmethyl)piperazine-2,5-dione?
The IUPAC name of (3S,6R)-3-(2-methylpropyl)-6-(sulfanylmethyl)piperazine-2,5-dione (CID 57345574) is (3S,6R)-3-(2-methylpropyl)-6-(sulfanylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6R)-3-(2-methylpropyl)-6-(sulfanylmethyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6R)-3-(2-methylpropyl)-6-(sulfanylmethyl)piperazine-2,5-dione is CC(C)C[C@@H]1NC(=O)[C@H](CS)NC1=O.
What is the InChIKey of (3S,6R)-3-(2-methylpropyl)-6-(sulfanylmethyl)piperazine-2,5-dione?
The InChIKey is UIFAVICPOCVICS-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-5(2)3-6-8(12)11-7(4-14)9(13)10-6/h5-7,14H,3-4H2,1-2H3,(H,10,13)(H,11,12)/t6-,7-/m0/s1.
What are the key properties of (3S,6R)-3-(2-methylpropyl)-6-(sulfanylmethyl)piperazine-2,5-dione?
(3S,6R)-3-(2-methylpropyl)-6-(sulfanylmethyl)piperazine-2,5-dione has a molecular weight of 216.31 g/mol, XLogP of -0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-(2-methylpropyl)-6-(sulfanylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 57345574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).