3-benzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one chloride

C15H19ClN2OS — CID 3060770

IUPAC3-benzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one chloride
SMILESO=C1NC2C[S+]3CCCC3C2N1Cc1ccccc1.[Cl-]
InChIInChI=1S/C15H18N2OS.ClH/c18-15-16-12-10-19-8-4-7-13(19)14(12)17(15)9-11-5-2-1-3-6-11;/h1-3,5-6,12-14H,4,7-10H2;1H
InChIKeyFWRJBZDOPYILJD-UHFFFAOYSA-N
MW310.85 g/mol
LogP-1.25
Rot. Bonds2

About 3-benzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one chloride

3-benzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one chloride (PubChem CID 3060770) has the molecular formula C15H19ClN2OS and a molecular weight of 310.85 g/mol. Its IUPAC name is 3-benzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one chloride.

Molecular Properties

Compound Name3-benzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one chloride
PubChem CID3060770
Molecular FormulaC15H19ClN2OS
Molecular Weight310.85 g/mol
Exact Mass310.09
IUPAC Name3-benzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one chloride
SMILESO=C1NC2C[S+]3CCCC3C2N1Cc1ccccc1.[Cl-]
InChIInChI=1S/C15H18N2OS.ClH/c18-15-16-12-10-19-8-4-7-13(19)14(12)17(15)9-11-5-2-1-3-6-11;/h1-3,5-6,12-14H,4,7-10H2;1H
InChIKeyFWRJBZDOPYILJD-UHFFFAOYSA-N
XLogP-1.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one chloride?
The IUPAC name of 3-benzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one chloride (CID 3060770) is 3-benzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one chloride.
What is the SMILES notation for 3-benzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one chloride?
The canonical SMILES for 3-benzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one chloride is O=C1NC2C[S+]3CCCC3C2N1Cc1ccccc1.[Cl-].
What is the InChIKey of 3-benzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one chloride?
The InChIKey is FWRJBZDOPYILJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS.ClH/c18-15-16-12-10-19-8-4-7-13(19)14(12)17(15)9-11-5-2-1-3-6-11;/h1-3,5-6,12-14H,4,7-10H2;1H.
What are the key properties of 3-benzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one chloride?
3-benzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one chloride has a molecular weight of 310.85 g/mol, XLogP of -1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one chloride is sourced from PubChem (CID 3060770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).