(6S,7aR)-6-hydroxy-2-phenyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one

C12H12N2O2S — CID 738312

IUPAC(6S,7aR)-6-hydroxy-2-phenyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESO=C1[C@H]2C[C@H](O)CN2C(=S)N1c1ccccc1
InChIInChI=1S/C12H12N2O2S/c15-9-6-10-11(16)14(12(17)13(10)7-9)8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2/t9-,10+/m0/s1
InChIKeyFVSSRXSXSBLAOD-VHSXEESVSA-N
MW248.31 g/mol
LogP0.75
Rot. Bonds1

About (6S,7aR)-6-hydroxy-2-phenyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one

(6S,7aR)-6-hydroxy-2-phenyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (PubChem CID 738312) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is (6S,7aR)-6-hydroxy-2-phenyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name(6S,7aR)-6-hydroxy-2-phenyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
PubChem CID738312
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name(6S,7aR)-6-hydroxy-2-phenyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESO=C1[C@H]2C[C@H](O)CN2C(=S)N1c1ccccc1
InChIInChI=1S/C12H12N2O2S/c15-9-6-10-11(16)14(12(17)13(10)7-9)8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2/t9-,10+/m0/s1
InChIKeyFVSSRXSXSBLAOD-VHSXEESVSA-N
XLogP0.75
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
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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Related Compounds

(10aS)-2-phenyl-3-sulfanylidene-6,7,8,9,10,10a-hexahydro-5H-imidazo[1,5-a]azocin-1-one
CID 125474081
2-phenyl-3-sulfanylidene-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazin-1-one
CID 110189709
(6R,7aS)-2-(3,5-dichlorophenyl)-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 58840802
(10aR)-2-(4-chlorophenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 40555366
(6S,7aR)-6-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 70682951
(15R)-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 904562
methyl 4-hydroxy-1-phenylpyrrolidine-2-carboxylate
CID 141103843
5-(2-chloroacetyl)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 15054936
1-phenyl-5-propan-2-ylpyrrolidin-3-ol
CID 154695322
(3S)-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 124717691
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
2-[(4S)-5-oxo-1,3-diphenyl-2-sulfanylideneimidazolidin-4-yl]acetate
CID 6939094

Frequently Asked Questions

What is the IUPAC name of (6S,7aR)-6-hydroxy-2-phenyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of (6S,7aR)-6-hydroxy-2-phenyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (CID 738312) is (6S,7aR)-6-hydroxy-2-phenyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for (6S,7aR)-6-hydroxy-2-phenyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for (6S,7aR)-6-hydroxy-2-phenyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is O=C1[C@H]2C[C@H](O)CN2C(=S)N1c1ccccc1.
What is the InChIKey of (6S,7aR)-6-hydroxy-2-phenyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The InChIKey is FVSSRXSXSBLAOD-VHSXEESVSA-N. The full InChI is InChI=1S/C12H12N2O2S/c15-9-6-10-11(16)14(12(17)13(10)7-9)8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2/t9-,10+/m0/s1.
What are the key properties of (6S,7aR)-6-hydroxy-2-phenyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
(6S,7aR)-6-hydroxy-2-phenyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one has a molecular weight of 248.31 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-6-hydroxy-2-phenyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 738312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).