4-methylsulfanyl-2-(oxiran-2-ylmethylamino)-1-pyrrolidin-1-ylbutan-1-one

C12H22N2O2S — CID 137397357

IUPAC4-methylsulfanyl-2-(oxiran-2-ylmethylamino)-1-pyrrolidin-1-ylbutan-1-one
SMILESCSCCC(NCC1CO1)C(=O)N1CCCC1
InChIInChI=1S/C12H22N2O2S/c1-17-7-4-11(13-8-10-9-16-10)12(15)14-5-2-3-6-14/h10-11,13H,2-9H2,1H3
InChIKeyRNRPUWSLHIPTST-UHFFFAOYSA-N
MW258.39 g/mol
LogP0.72
Rot. Bonds7

About 4-methylsulfanyl-2-(oxiran-2-ylmethylamino)-1-pyrrolidin-1-ylbutan-1-one

4-methylsulfanyl-2-(oxiran-2-ylmethylamino)-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 137397357) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(oxiran-2-ylmethylamino)-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-methylsulfanyl-2-(oxiran-2-ylmethylamino)-1-pyrrolidin-1-ylbutan-1-one
PubChem CID137397357
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name4-methylsulfanyl-2-(oxiran-2-ylmethylamino)-1-pyrrolidin-1-ylbutan-1-one
SMILESCSCCC(NCC1CO1)C(=O)N1CCCC1
InChIInChI=1S/C12H22N2O2S/c1-17-7-4-11(13-8-10-9-16-10)12(15)14-5-2-3-6-14/h10-11,13H,2-9H2,1H3
InChIKeyRNRPUWSLHIPTST-UHFFFAOYSA-N
XLogP0.72
TPSA44.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(oxiran-2-ylmethylamino)-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 4-methylsulfanyl-2-(oxiran-2-ylmethylamino)-1-pyrrolidin-1-ylbutan-1-one (CID 137397357) is 4-methylsulfanyl-2-(oxiran-2-ylmethylamino)-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 4-methylsulfanyl-2-(oxiran-2-ylmethylamino)-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 4-methylsulfanyl-2-(oxiran-2-ylmethylamino)-1-pyrrolidin-1-ylbutan-1-one is CSCCC(NCC1CO1)C(=O)N1CCCC1.
What is the InChIKey of 4-methylsulfanyl-2-(oxiran-2-ylmethylamino)-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is RNRPUWSLHIPTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-17-7-4-11(13-8-10-9-16-10)12(15)14-5-2-3-6-14/h10-11,13H,2-9H2,1H3.
What are the key properties of 4-methylsulfanyl-2-(oxiran-2-ylmethylamino)-1-pyrrolidin-1-ylbutan-1-one?
4-methylsulfanyl-2-(oxiran-2-ylmethylamino)-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 258.39 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(oxiran-2-ylmethylamino)-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 137397357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).