tert-butyl N-[1-(2-sulfanylidenepyrrolidin-1-yl)cyclopropyl]carbamate

C12H20N2O2S — CID 19691531

IUPACtert-butyl N-[1-(2-sulfanylidenepyrrolidin-1-yl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(N2CCCC2=S)CC1
InChIInChI=1S/C12H20N2O2S/c1-11(2,3)16-10(15)13-12(6-7-12)14-8-4-5-9(14)17/h4-8H2,1-3H3,(H,13,15)
InChIKeyLZEZMOADVKXPDQ-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.42
Rot. Bonds2

About tert-butyl N-[1-(2-sulfanylidenepyrrolidin-1-yl)cyclopropyl]carbamate

tert-butyl N-[1-(2-sulfanylidenepyrrolidin-1-yl)cyclopropyl]carbamate (PubChem CID 19691531) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is tert-butyl N-[1-(2-sulfanylidenepyrrolidin-1-yl)cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-sulfanylidenepyrrolidin-1-yl)cyclopropyl]carbamate
PubChem CID19691531
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Nametert-butyl N-[1-(2-sulfanylidenepyrrolidin-1-yl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(N2CCCC2=S)CC1
InChIInChI=1S/C12H20N2O2S/c1-11(2,3)16-10(15)13-12(6-7-12)14-8-4-5-9(14)17/h4-8H2,1-3H3,(H,13,15)
InChIKeyLZEZMOADVKXPDQ-UHFFFAOYSA-N
XLogP2.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-sulfanylidenepyrrolidin-1-yl)cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-sulfanylidenepyrrolidin-1-yl)cyclopropyl]carbamate (CID 19691531) is tert-butyl N-[1-(2-sulfanylidenepyrrolidin-1-yl)cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-sulfanylidenepyrrolidin-1-yl)cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-sulfanylidenepyrrolidin-1-yl)cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(N2CCCC2=S)CC1.
What is the InChIKey of tert-butyl N-[1-(2-sulfanylidenepyrrolidin-1-yl)cyclopropyl]carbamate?
The InChIKey is LZEZMOADVKXPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-11(2,3)16-10(15)13-12(6-7-12)14-8-4-5-9(14)17/h4-8H2,1-3H3,(H,13,15).
What are the key properties of tert-butyl N-[1-(2-sulfanylidenepyrrolidin-1-yl)cyclopropyl]carbamate?
tert-butyl N-[1-(2-sulfanylidenepyrrolidin-1-yl)cyclopropyl]carbamate has a molecular weight of 256.37 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-sulfanylidenepyrrolidin-1-yl)cyclopropyl]carbamate is sourced from PubChem (CID 19691531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).