(3S,6S)-3,6-bis(2-methylsulfanylethyl)piperazine-2,5-dione

C10H18N2O2S2 — CID 6993079

IUPAC(3S,6S)-3,6-bis(2-methylsulfanylethyl)piperazine-2,5-dione
SMILESCSCC[C@@H]1NC(=O)[C@H](CCSC)NC1=O
InChIInChI=1S/C10H18N2O2S2/c1-15-5-3-7-9(13)12-8(4-6-16-2)10(14)11-7/h7-8H,3-6H2,1-2H3,(H,11,14)(H,12,13)/t7-,8-/m0/s1
InChIKeyVSOISORJHNBTCV-YUMQZZPRSA-N
MW262.40 g/mol
LogP0.48
Rot. Bonds6

About (3S,6S)-3,6-bis(2-methylsulfanylethyl)piperazine-2,5-dione

(3S,6S)-3,6-bis(2-methylsulfanylethyl)piperazine-2,5-dione (PubChem CID 6993079) has the molecular formula C10H18N2O2S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is (3S,6S)-3,6-bis(2-methylsulfanylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3,6-bis(2-methylsulfanylethyl)piperazine-2,5-dione
PubChem CID6993079
Molecular FormulaC10H18N2O2S2
Molecular Weight262.40 g/mol
Exact Mass262.08
IUPAC Name(3S,6S)-3,6-bis(2-methylsulfanylethyl)piperazine-2,5-dione
SMILESCSCC[C@@H]1NC(=O)[C@H](CCSC)NC1=O
InChIInChI=1S/C10H18N2O2S2/c1-15-5-3-7-9(13)12-8(4-6-16-2)10(14)11-7/h7-8H,3-6H2,1-2H3,(H,11,14)(H,12,13)/t7-,8-/m0/s1
InChIKeyVSOISORJHNBTCV-YUMQZZPRSA-N
XLogP0.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3,6-bis(2-methylsulfanylethyl)piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3,6-bis(2-methylsulfanylethyl)piperazine-2,5-dione (CID 6993079) is (3S,6S)-3,6-bis(2-methylsulfanylethyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3,6-bis(2-methylsulfanylethyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3,6-bis(2-methylsulfanylethyl)piperazine-2,5-dione is CSCC[C@@H]1NC(=O)[C@H](CCSC)NC1=O.
What is the InChIKey of (3S,6S)-3,6-bis(2-methylsulfanylethyl)piperazine-2,5-dione?
The InChIKey is VSOISORJHNBTCV-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H18N2O2S2/c1-15-5-3-7-9(13)12-8(4-6-16-2)10(14)11-7/h7-8H,3-6H2,1-2H3,(H,11,14)(H,12,13)/t7-,8-/m0/s1.
What are the key properties of (3S,6S)-3,6-bis(2-methylsulfanylethyl)piperazine-2,5-dione?
(3S,6S)-3,6-bis(2-methylsulfanylethyl)piperazine-2,5-dione has a molecular weight of 262.40 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3,6-bis(2-methylsulfanylethyl)piperazine-2,5-dione is sourced from PubChem (CID 6993079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).