CID 131839635

C15H16N3O2SSe — CID 131839635

IUPAC—
SMILESNS(=O)(=O)c1ccc(CC/N=C(\[Se])Nc2ccccc2)cc1
InChIInChI=1S/C15H16N3O2SSe/c16-21(19,20)14-8-6-12(7-9-14)10-11-17-15(22)18-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,17,18)(H2,16,19,20)
InChIKeyGVRYXBGLNCUYOW-UHFFFAOYSA-N
MW381.34 g/mol
LogP1.51
Rot. Bonds5

About CID 131839635

CID 131839635 (PubChem CID 131839635) has the molecular formula C15H16N3O2SSe and a molecular weight of 381.34 g/mol.

Molecular Properties

Compound NameCID 131839635
PubChem CID131839635
Molecular FormulaC15H16N3O2SSe
Molecular Weight381.34 g/mol
Exact Mass382.01
IUPAC Name—
SMILESNS(=O)(=O)c1ccc(CC/N=C(\[Se])Nc2ccccc2)cc1
InChIInChI=1S/C15H16N3O2SSe/c16-21(19,20)14-8-6-12(7-9-14)10-11-17-15(22)18-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,17,18)(H2,16,19,20)
InChIKeyGVRYXBGLNCUYOW-UHFFFAOYSA-N
XLogP1.51
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 131839635?
The IUPAC name of CID 131839635 (CID 131839635) is not available.
What is the SMILES notation for CID 131839635?
The canonical SMILES for CID 131839635 is NS(=O)(=O)c1ccc(CC/N=C(\[Se])Nc2ccccc2)cc1.
What is the InChIKey of CID 131839635?
The InChIKey is GVRYXBGLNCUYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N3O2SSe/c16-21(19,20)14-8-6-12(7-9-14)10-11-17-15(22)18-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,17,18)(H2,16,19,20).
What are the key properties of CID 131839635?
CID 131839635 has a molecular weight of 381.34 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131839635 is sourced from PubChem (CID 131839635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).