phenanthridine-1-thiol

C13H9NS — CID 135666738

IUPACphenanthridine-1-thiol
SMILESSc1cccc2ncc3ccccc3c12
InChIInChI=1S/C13H9NS/c15-12-7-3-6-11-13(12)10-5-2-1-4-9(10)8-14-11/h1-8,15H
InChIKeyIKCWJYAKTYWDGF-UHFFFAOYSA-N
MW211.29 g/mol
LogP3.68
Rot. Bonds

About phenanthridine-1-thiol

phenanthridine-1-thiol (PubChem CID 135666738) has the molecular formula C13H9NS and a molecular weight of 211.29 g/mol. Its IUPAC name is phenanthridine-1-thiol.

Molecular Properties

Compound Namephenanthridine-1-thiol
PubChem CID135666738
Molecular FormulaC13H9NS
Molecular Weight211.29 g/mol
Exact Mass211.05
IUPAC Namephenanthridine-1-thiol
SMILESSc1cccc2ncc3ccccc3c12
InChIInChI=1S/C13H9NS/c15-12-7-3-6-11-13(12)10-5-2-1-4-9(10)8-14-11/h1-8,15H
InChIKeyIKCWJYAKTYWDGF-UHFFFAOYSA-N
XLogP3.68
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenanthridine-1-thiol?
The IUPAC name of phenanthridine-1-thiol (CID 135666738) is phenanthridine-1-thiol.
What is the SMILES notation for phenanthridine-1-thiol?
The canonical SMILES for phenanthridine-1-thiol is Sc1cccc2ncc3ccccc3c12.
What is the InChIKey of phenanthridine-1-thiol?
The InChIKey is IKCWJYAKTYWDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NS/c15-12-7-3-6-11-13(12)10-5-2-1-4-9(10)8-14-11/h1-8,15H.
What are the key properties of phenanthridine-1-thiol?
phenanthridine-1-thiol has a molecular weight of 211.29 g/mol, XLogP of 3.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthridine-1-thiol is sourced from PubChem (CID 135666738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).