9-methylsulfanylphenanthrene

C15H12S — CID 10987905

IUPAC9-methylsulfanylphenanthrene
SMILESCSc1cc2ccccc2c2ccccc12
InChIInChI=1S/C15H12S/c1-16-15-10-11-6-2-3-7-12(11)13-8-4-5-9-14(13)15/h2-10H,1H3
InChIKeyORXZPYUIXBLWAA-UHFFFAOYSA-N
MW224.33 g/mol
LogP4.71
Rot. Bonds1

About 9-methylsulfanylphenanthrene

9-methylsulfanylphenanthrene (PubChem CID 10987905) has the molecular formula C15H12S and a molecular weight of 224.33 g/mol. Its IUPAC name is 9-methylsulfanylphenanthrene.

Molecular Properties

Compound Name9-methylsulfanylphenanthrene
PubChem CID10987905
Molecular FormulaC15H12S
Molecular Weight224.33 g/mol
Exact Mass224.07
IUPAC Name9-methylsulfanylphenanthrene
SMILESCSc1cc2ccccc2c2ccccc12
InChIInChI=1S/C15H12S/c1-16-15-10-11-6-2-3-7-12(11)13-8-4-5-9-14(13)15/h2-10H,1H3
InChIKeyORXZPYUIXBLWAA-UHFFFAOYSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-methylsulfanylphenanthrene?
The IUPAC name of 9-methylsulfanylphenanthrene (CID 10987905) is 9-methylsulfanylphenanthrene.
What is the SMILES notation for 9-methylsulfanylphenanthrene?
The canonical SMILES for 9-methylsulfanylphenanthrene is CSc1cc2ccccc2c2ccccc12.
What is the InChIKey of 9-methylsulfanylphenanthrene?
The InChIKey is ORXZPYUIXBLWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12S/c1-16-15-10-11-6-2-3-7-12(11)13-8-4-5-9-14(13)15/h2-10H,1H3.
What are the key properties of 9-methylsulfanylphenanthrene?
9-methylsulfanylphenanthrene has a molecular weight of 224.33 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylsulfanylphenanthrene is sourced from PubChem (CID 10987905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).