9-dodecylsulfanylphenanthrene

C26H34S — CID 58825799

IUPAC9-dodecylsulfanylphenanthrene
SMILESCCCCCCCCCCCCSc1cc2ccccc2c2ccccc12
InChIInChI=1S/C26H34S/c1-2-3-4-5-6-7-8-9-10-15-20-27-26-21-22-16-11-12-17-23(22)24-18-13-14-19-25(24)26/h11-14,16-19,21H,2-10,15,20H2,1H3
InChIKeyWYBNLXIHFDDVRB-UHFFFAOYSA-N
MW378.62 g/mol
LogP9.01
Rot. Bonds12

About 9-dodecylsulfanylphenanthrene

9-dodecylsulfanylphenanthrene (PubChem CID 58825799) has the molecular formula C26H34S and a molecular weight of 378.62 g/mol. Its IUPAC name is 9-dodecylsulfanylphenanthrene.

Molecular Properties

Compound Name9-dodecylsulfanylphenanthrene
PubChem CID58825799
Molecular FormulaC26H34S
Molecular Weight378.62 g/mol
Exact Mass378.24
IUPAC Name9-dodecylsulfanylphenanthrene
SMILESCCCCCCCCCCCCSc1cc2ccccc2c2ccccc12
InChIInChI=1S/C26H34S/c1-2-3-4-5-6-7-8-9-10-15-20-27-26-21-22-16-11-12-17-23(22)24-18-13-14-19-25(24)26/h11-14,16-19,21H,2-10,15,20H2,1H3
InChIKeyWYBNLXIHFDDVRB-UHFFFAOYSA-N
XLogP9.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.62
LogP ≤ 59.01
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-dodecylsulfanylphenanthrene?
The IUPAC name of 9-dodecylsulfanylphenanthrene (CID 58825799) is 9-dodecylsulfanylphenanthrene.
What is the SMILES notation for 9-dodecylsulfanylphenanthrene?
The canonical SMILES for 9-dodecylsulfanylphenanthrene is CCCCCCCCCCCCSc1cc2ccccc2c2ccccc12.
What is the InChIKey of 9-dodecylsulfanylphenanthrene?
The InChIKey is WYBNLXIHFDDVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34S/c1-2-3-4-5-6-7-8-9-10-15-20-27-26-21-22-16-11-12-17-23(22)24-18-13-14-19-25(24)26/h11-14,16-19,21H,2-10,15,20H2,1H3.
What are the key properties of 9-dodecylsulfanylphenanthrene?
9-dodecylsulfanylphenanthrene has a molecular weight of 378.62 g/mol, XLogP of 9.01, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dodecylsulfanylphenanthrene is sourced from PubChem (CID 58825799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).