tert-butyl 2-methylsulfanyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

C11H19N3O2S — CID 118613826

IUPACtert-butyl 2-methylsulfanyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCSC1=NC2CN(C(=O)OC(C)(C)C)CC2N1
InChIInChI=1S/C11H19N3O2S/c1-11(2,3)16-10(15)14-5-7-8(6-14)13-9(12-7)17-4/h7-8H,5-6H2,1-4H3,(H,12,13)
InChIKeyOEYCOZCTCZXJBT-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.30
Rot. Bonds

About tert-butyl 2-methylsulfanyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2-methylsulfanyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 118613826) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is tert-butyl 2-methylsulfanyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methylsulfanyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID118613826
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Nametert-butyl 2-methylsulfanyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCSC1=NC2CN(C(=O)OC(C)(C)C)CC2N1
InChIInChI=1S/C11H19N3O2S/c1-11(2,3)16-10(15)14-5-7-8(6-14)13-9(12-7)17-4/h7-8H,5-6H2,1-4H3,(H,12,13)
InChIKeyOEYCOZCTCZXJBT-UHFFFAOYSA-N
XLogP1.30
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylsulfanyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-methylsulfanyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (CID 118613826) is tert-butyl 2-methylsulfanyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-methylsulfanyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-methylsulfanyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is CSC1=NC2CN(C(=O)OC(C)(C)C)CC2N1.
What is the InChIKey of tert-butyl 2-methylsulfanyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is OEYCOZCTCZXJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-11(2,3)16-10(15)14-5-7-8(6-14)13-9(12-7)17-4/h7-8H,5-6H2,1-4H3,(H,12,13).
What are the key properties of tert-butyl 2-methylsulfanyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-methylsulfanyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 257.36 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylsulfanyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 118613826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).