9-ethylsulfanylphenanthrene

C16H14S — CID 12755670

IUPAC9-ethylsulfanylphenanthrene
SMILESCCSc1cc2ccccc2c2ccccc12
InChIInChI=1S/C16H14S/c1-2-17-16-11-12-7-3-4-8-13(12)14-9-5-6-10-15(14)16/h3-11H,2H2,1H3
InChIKeyFKFUUYFNJHKJMH-UHFFFAOYSA-N
MW238.35 g/mol
LogP5.11
Rot. Bonds2

About 9-ethylsulfanylphenanthrene

9-ethylsulfanylphenanthrene (PubChem CID 12755670) has the molecular formula C16H14S and a molecular weight of 238.35 g/mol. Its IUPAC name is 9-ethylsulfanylphenanthrene.

Molecular Properties

Compound Name9-ethylsulfanylphenanthrene
PubChem CID12755670
Molecular FormulaC16H14S
Molecular Weight238.35 g/mol
Exact Mass238.08
IUPAC Name9-ethylsulfanylphenanthrene
SMILESCCSc1cc2ccccc2c2ccccc12
InChIInChI=1S/C16H14S/c1-2-17-16-11-12-7-3-4-8-13(12)14-9-5-6-10-15(14)16/h3-11H,2H2,1H3
InChIKeyFKFUUYFNJHKJMH-UHFFFAOYSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.35
LogP ≤ 55.11
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-ethylsulfanylphenanthrene?
The IUPAC name of 9-ethylsulfanylphenanthrene (CID 12755670) is 9-ethylsulfanylphenanthrene.
What is the SMILES notation for 9-ethylsulfanylphenanthrene?
The canonical SMILES for 9-ethylsulfanylphenanthrene is CCSc1cc2ccccc2c2ccccc12.
What is the InChIKey of 9-ethylsulfanylphenanthrene?
The InChIKey is FKFUUYFNJHKJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14S/c1-2-17-16-11-12-7-3-4-8-13(12)14-9-5-6-10-15(14)16/h3-11H,2H2,1H3.
What are the key properties of 9-ethylsulfanylphenanthrene?
9-ethylsulfanylphenanthrene has a molecular weight of 238.35 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethylsulfanylphenanthrene is sourced from PubChem (CID 12755670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).