(3aS,8bR)-3a,8b-dihydroxy-2-sulfanylidene-1,3-dihydroindeno[1,2-d]imidazol-4-one

C10H8N2O3S — CID 682274

IUPAC(3aS,8bR)-3a,8b-dihydroxy-2-sulfanylidene-1,3-dihydroindeno[1,2-d]imidazol-4-one
SMILESO=C1c2ccccc2[C@]2(O)NC(=S)N[C@@]12O
InChIInChI=1S/C10H8N2O3S/c13-7-5-3-1-2-4-6(5)9(14)10(7,15)12-8(16)11-9/h1-4,14-15H,(H2,11,12,16)/t9-,10-/m1/s1
InChIKeyANUGYOJFCCLRRR-NXEZZACHSA-N
MW236.25 g/mol
LogP-0.81
Rot. Bonds

About (3aS,8bR)-3a,8b-dihydroxy-2-sulfanylidene-1,3-dihydroindeno[1,2-d]imidazol-4-one

(3aS,8bR)-3a,8b-dihydroxy-2-sulfanylidene-1,3-dihydroindeno[1,2-d]imidazol-4-one (PubChem CID 682274) has the molecular formula C10H8N2O3S and a molecular weight of 236.25 g/mol. Its IUPAC name is (3aS,8bR)-3a,8b-dihydroxy-2-sulfanylidene-1,3-dihydroindeno[1,2-d]imidazol-4-one.

Molecular Properties

Compound Name(3aS,8bR)-3a,8b-dihydroxy-2-sulfanylidene-1,3-dihydroindeno[1,2-d]imidazol-4-one
PubChem CID682274
Molecular FormulaC10H8N2O3S
Molecular Weight236.25 g/mol
Exact Mass236.03
IUPAC Name(3aS,8bR)-3a,8b-dihydroxy-2-sulfanylidene-1,3-dihydroindeno[1,2-d]imidazol-4-one
SMILESO=C1c2ccccc2[C@]2(O)NC(=S)N[C@@]12O
InChIInChI=1S/C10H8N2O3S/c13-7-5-3-1-2-4-6(5)9(14)10(7,15)12-8(16)11-9/h1-4,14-15H,(H2,11,12,16)/t9-,10-/m1/s1
InChIKeyANUGYOJFCCLRRR-NXEZZACHSA-N
XLogP-0.81
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (3aS,8bR)-3a,8b-dihydroxy-2-sulfanylidene-1,3-dihydroindeno[1,2-d]imidazol-4-one?
The IUPAC name of (3aS,8bR)-3a,8b-dihydroxy-2-sulfanylidene-1,3-dihydroindeno[1,2-d]imidazol-4-one (CID 682274) is (3aS,8bR)-3a,8b-dihydroxy-2-sulfanylidene-1,3-dihydroindeno[1,2-d]imidazol-4-one.
What is the SMILES notation for (3aS,8bR)-3a,8b-dihydroxy-2-sulfanylidene-1,3-dihydroindeno[1,2-d]imidazol-4-one?
The canonical SMILES for (3aS,8bR)-3a,8b-dihydroxy-2-sulfanylidene-1,3-dihydroindeno[1,2-d]imidazol-4-one is O=C1c2ccccc2[C@]2(O)NC(=S)N[C@@]12O.
What is the InChIKey of (3aS,8bR)-3a,8b-dihydroxy-2-sulfanylidene-1,3-dihydroindeno[1,2-d]imidazol-4-one?
The InChIKey is ANUGYOJFCCLRRR-NXEZZACHSA-N. The full InChI is InChI=1S/C10H8N2O3S/c13-7-5-3-1-2-4-6(5)9(14)10(7,15)12-8(16)11-9/h1-4,14-15H,(H2,11,12,16)/t9-,10-/m1/s1.
What are the key properties of (3aS,8bR)-3a,8b-dihydroxy-2-sulfanylidene-1,3-dihydroindeno[1,2-d]imidazol-4-one?
(3aS,8bR)-3a,8b-dihydroxy-2-sulfanylidene-1,3-dihydroindeno[1,2-d]imidazol-4-one has a molecular weight of 236.25 g/mol, XLogP of -0.81, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-3a,8b-dihydroxy-2-sulfanylidene-1,3-dihydroindeno[1,2-d]imidazol-4-one is sourced from PubChem (CID 682274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).