2-isothiocyanatophenanthrene-9,10-dione

C15H7NO2S — CID 177070570

IUPAC2-isothiocyanatophenanthrene-9,10-dione
SMILESO=C1C(=O)c2cc(N=C=S)ccc2-c2ccccc21
InChIInChI=1S/C15H7NO2S/c17-14-12-4-2-1-3-10(12)11-6-5-9(16-8-19)7-13(11)15(14)18/h1-7H
InChIKeyRPKKLWBZYARMIQ-UHFFFAOYSA-N
MW265.29 g/mol
LogP3.47
Rot. Bonds1

About 2-isothiocyanatophenanthrene-9,10-dione

2-isothiocyanatophenanthrene-9,10-dione (PubChem CID 177070570) has the molecular formula C15H7NO2S and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-isothiocyanatophenanthrene-9,10-dione.

Molecular Properties

Compound Name2-isothiocyanatophenanthrene-9,10-dione
PubChem CID177070570
Molecular FormulaC15H7NO2S
Molecular Weight265.29 g/mol
Exact Mass265.02
IUPAC Name2-isothiocyanatophenanthrene-9,10-dione
SMILESO=C1C(=O)c2cc(N=C=S)ccc2-c2ccccc21
InChIInChI=1S/C15H7NO2S/c17-14-12-4-2-1-3-10(12)11-6-5-9(16-8-19)7-13(11)15(14)18/h1-7H
InChIKeyRPKKLWBZYARMIQ-UHFFFAOYSA-N
XLogP3.47
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanatophenanthrene-9,10-dione?
The IUPAC name of 2-isothiocyanatophenanthrene-9,10-dione (CID 177070570) is 2-isothiocyanatophenanthrene-9,10-dione.
What is the SMILES notation for 2-isothiocyanatophenanthrene-9,10-dione?
The canonical SMILES for 2-isothiocyanatophenanthrene-9,10-dione is O=C1C(=O)c2cc(N=C=S)ccc2-c2ccccc21.
What is the InChIKey of 2-isothiocyanatophenanthrene-9,10-dione?
The InChIKey is RPKKLWBZYARMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7NO2S/c17-14-12-4-2-1-3-10(12)11-6-5-9(16-8-19)7-13(11)15(14)18/h1-7H.
What are the key properties of 2-isothiocyanatophenanthrene-9,10-dione?
2-isothiocyanatophenanthrene-9,10-dione has a molecular weight of 265.29 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanatophenanthrene-9,10-dione is sourced from PubChem (CID 177070570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).