4-(2-tert-butylsulfanylacetyl)-3-methylpiperazine-2,6-dione

C11H18N2O3S — CID 66063693

IUPAC4-(2-tert-butylsulfanylacetyl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)CSC(C)(C)C
InChIInChI=1S/C11H18N2O3S/c1-7-10(16)12-8(14)5-13(7)9(15)6-17-11(2,3)4/h7H,5-6H2,1-4H3,(H,12,14,16)
InChIKeyCQEMFEWRQYTWEP-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.39
Rot. Bonds2

About 4-(2-tert-butylsulfanylacetyl)-3-methylpiperazine-2,6-dione

4-(2-tert-butylsulfanylacetyl)-3-methylpiperazine-2,6-dione (PubChem CID 66063693) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 4-(2-tert-butylsulfanylacetyl)-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(2-tert-butylsulfanylacetyl)-3-methylpiperazine-2,6-dione
PubChem CID66063693
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name4-(2-tert-butylsulfanylacetyl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)CSC(C)(C)C
InChIInChI=1S/C11H18N2O3S/c1-7-10(16)12-8(14)5-13(7)9(15)6-17-11(2,3)4/h7H,5-6H2,1-4H3,(H,12,14,16)
InChIKeyCQEMFEWRQYTWEP-UHFFFAOYSA-N
XLogP0.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.39
H-Bond Donors ≤ 51
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 4-(2-tert-butylsulfanylacetyl)-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-(2-tert-butylsulfanylacetyl)-3-methylpiperazine-2,6-dione (CID 66063693) is 4-(2-tert-butylsulfanylacetyl)-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-(2-tert-butylsulfanylacetyl)-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-(2-tert-butylsulfanylacetyl)-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)CSC(C)(C)C.
What is the InChIKey of 4-(2-tert-butylsulfanylacetyl)-3-methylpiperazine-2,6-dione?
The InChIKey is CQEMFEWRQYTWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-7-10(16)12-8(14)5-13(7)9(15)6-17-11(2,3)4/h7H,5-6H2,1-4H3,(H,12,14,16).
What are the key properties of 4-(2-tert-butylsulfanylacetyl)-3-methylpiperazine-2,6-dione?
4-(2-tert-butylsulfanylacetyl)-3-methylpiperazine-2,6-dione has a molecular weight of 258.34 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylsulfanylacetyl)-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66063693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).