2-benzyl-6-hydroxy-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one

C13H14N2O2S — CID 3716740

IUPAC2-benzyl-6-hydroxy-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESO=C1C2CC(O)CN2C(=S)N1Cc1ccccc1
InChIInChI=1S/C13H14N2O2S/c16-10-6-11-12(17)15(13(18)14(11)8-10)7-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2
InChIKeyYRIPPFUZJJZPAL-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.75
Rot. Bonds2

About 2-benzyl-6-hydroxy-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one

2-benzyl-6-hydroxy-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (PubChem CID 3716740) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-benzyl-6-hydroxy-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name2-benzyl-6-hydroxy-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
PubChem CID3716740
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-benzyl-6-hydroxy-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESO=C1C2CC(O)CN2C(=S)N1Cc1ccccc1
InChIInChI=1S/C13H14N2O2S/c16-10-6-11-12(17)15(13(18)14(11)8-10)7-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2
InChIKeyYRIPPFUZJJZPAL-UHFFFAOYSA-N
XLogP0.75
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-hydroxy-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of 2-benzyl-6-hydroxy-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (CID 3716740) is 2-benzyl-6-hydroxy-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for 2-benzyl-6-hydroxy-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for 2-benzyl-6-hydroxy-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is O=C1C2CC(O)CN2C(=S)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-hydroxy-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The InChIKey is YRIPPFUZJJZPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c16-10-6-11-12(17)15(13(18)14(11)8-10)7-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2.
What are the key properties of 2-benzyl-6-hydroxy-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
2-benzyl-6-hydroxy-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one has a molecular weight of 262.33 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-hydroxy-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 3716740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).