(10aS)-2-phenyl-3-sulfanylidene-6,7,8,9,10,10a-hexahydro-5H-imidazo[1,5-a]azocin-1-one

C15H18N2OS — CID 125474081

IUPAC(10aS)-2-phenyl-3-sulfanylidene-6,7,8,9,10,10a-hexahydro-5H-imidazo[1,5-a]azocin-1-one
SMILESO=C1[C@@H]2CCCCCCN2C(=S)N1c1ccccc1
InChIInChI=1S/C15H18N2OS/c18-14-13-10-6-1-2-7-11-16(13)15(19)17(14)12-8-4-3-5-9-12/h3-5,8-9,13H,1-2,6-7,10-11H2/t13-/m0/s1
InChIKeyWVOVZDZYCXGOLH-ZDUSSCGKSA-N
MW274.39 g/mol
LogP2.95
Rot. Bonds1

About (10aS)-2-phenyl-3-sulfanylidene-6,7,8,9,10,10a-hexahydro-5H-imidazo[1,5-a]azocin-1-one

(10aS)-2-phenyl-3-sulfanylidene-6,7,8,9,10,10a-hexahydro-5H-imidazo[1,5-a]azocin-1-one (PubChem CID 125474081) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is (10aS)-2-phenyl-3-sulfanylidene-6,7,8,9,10,10a-hexahydro-5H-imidazo[1,5-a]azocin-1-one.

Molecular Properties

Compound Name(10aS)-2-phenyl-3-sulfanylidene-6,7,8,9,10,10a-hexahydro-5H-imidazo[1,5-a]azocin-1-one
PubChem CID125474081
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name(10aS)-2-phenyl-3-sulfanylidene-6,7,8,9,10,10a-hexahydro-5H-imidazo[1,5-a]azocin-1-one
SMILESO=C1[C@@H]2CCCCCCN2C(=S)N1c1ccccc1
InChIInChI=1S/C15H18N2OS/c18-14-13-10-6-1-2-7-11-16(13)15(19)17(14)12-8-4-3-5-9-12/h3-5,8-9,13H,1-2,6-7,10-11H2/t13-/m0/s1
InChIKeyWVOVZDZYCXGOLH-ZDUSSCGKSA-N
XLogP2.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (10aS)-2-phenyl-3-sulfanylidene-6,7,8,9,10,10a-hexahydro-5H-imidazo[1,5-a]azocin-1-one?
The IUPAC name of (10aS)-2-phenyl-3-sulfanylidene-6,7,8,9,10,10a-hexahydro-5H-imidazo[1,5-a]azocin-1-one (CID 125474081) is (10aS)-2-phenyl-3-sulfanylidene-6,7,8,9,10,10a-hexahydro-5H-imidazo[1,5-a]azocin-1-one.
What is the SMILES notation for (10aS)-2-phenyl-3-sulfanylidene-6,7,8,9,10,10a-hexahydro-5H-imidazo[1,5-a]azocin-1-one?
The canonical SMILES for (10aS)-2-phenyl-3-sulfanylidene-6,7,8,9,10,10a-hexahydro-5H-imidazo[1,5-a]azocin-1-one is O=C1[C@@H]2CCCCCCN2C(=S)N1c1ccccc1.
What is the InChIKey of (10aS)-2-phenyl-3-sulfanylidene-6,7,8,9,10,10a-hexahydro-5H-imidazo[1,5-a]azocin-1-one?
The InChIKey is WVOVZDZYCXGOLH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N2OS/c18-14-13-10-6-1-2-7-11-16(13)15(19)17(14)12-8-4-3-5-9-12/h3-5,8-9,13H,1-2,6-7,10-11H2/t13-/m0/s1.
What are the key properties of (10aS)-2-phenyl-3-sulfanylidene-6,7,8,9,10,10a-hexahydro-5H-imidazo[1,5-a]azocin-1-one?
(10aS)-2-phenyl-3-sulfanylidene-6,7,8,9,10,10a-hexahydro-5H-imidazo[1,5-a]azocin-1-one has a molecular weight of 274.39 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-2-phenyl-3-sulfanylidene-6,7,8,9,10,10a-hexahydro-5H-imidazo[1,5-a]azocin-1-one is sourced from PubChem (CID 125474081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).