9-butylsulfanylphenanthrene

C18H18S — CID 10539724

IUPAC9-butylsulfanylphenanthrene
SMILESCCCCSc1cc2ccccc2c2ccccc12
InChIInChI=1S/C18H18S/c1-2-3-12-19-18-13-14-8-4-5-9-15(14)16-10-6-7-11-17(16)18/h4-11,13H,2-3,12H2,1H3
InChIKeyHRFNWRQTPZYSJK-UHFFFAOYSA-N
MW266.41 g/mol
LogP5.89
Rot. Bonds4

About 9-butylsulfanylphenanthrene

9-butylsulfanylphenanthrene (PubChem CID 10539724) has the molecular formula C18H18S and a molecular weight of 266.41 g/mol. Its IUPAC name is 9-butylsulfanylphenanthrene.

Molecular Properties

Compound Name9-butylsulfanylphenanthrene
PubChem CID10539724
Molecular FormulaC18H18S
Molecular Weight266.41 g/mol
Exact Mass266.11
IUPAC Name9-butylsulfanylphenanthrene
SMILESCCCCSc1cc2ccccc2c2ccccc12
InChIInChI=1S/C18H18S/c1-2-3-12-19-18-13-14-8-4-5-9-15(14)16-10-6-7-11-17(16)18/h4-11,13H,2-3,12H2,1H3
InChIKeyHRFNWRQTPZYSJK-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.41
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-butylsulfanylphenanthrene?
The IUPAC name of 9-butylsulfanylphenanthrene (CID 10539724) is 9-butylsulfanylphenanthrene.
What is the SMILES notation for 9-butylsulfanylphenanthrene?
The canonical SMILES for 9-butylsulfanylphenanthrene is CCCCSc1cc2ccccc2c2ccccc12.
What is the InChIKey of 9-butylsulfanylphenanthrene?
The InChIKey is HRFNWRQTPZYSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18S/c1-2-3-12-19-18-13-14-8-4-5-9-15(14)16-10-6-7-11-17(16)18/h4-11,13H,2-3,12H2,1H3.
What are the key properties of 9-butylsulfanylphenanthrene?
9-butylsulfanylphenanthrene has a molecular weight of 266.41 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butylsulfanylphenanthrene is sourced from PubChem (CID 10539724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).