1-phenylsulfanylphenanthrene

C20H14S — CID 172559592

IUPAC1-phenylsulfanylphenanthrene
SMILESc1ccc(Sc2cccc3c2ccc2ccccc23)cc1
InChIInChI=1S/C20H14S/c1-2-8-16(9-3-1)21-20-12-6-11-18-17-10-5-4-7-15(17)13-14-19(18)20/h1-14H
InChIKeyUAGKKDLDBLCTSJ-UHFFFAOYSA-N
MW286.40 g/mol
LogP6.14
Rot. Bonds2

About 1-phenylsulfanylphenanthrene

1-phenylsulfanylphenanthrene (PubChem CID 172559592) has the molecular formula C20H14S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-phenylsulfanylphenanthrene.

Molecular Properties

Compound Name1-phenylsulfanylphenanthrene
PubChem CID172559592
Molecular FormulaC20H14S
Molecular Weight286.40 g/mol
Exact Mass286.08
IUPAC Name1-phenylsulfanylphenanthrene
SMILESc1ccc(Sc2cccc3c2ccc2ccccc23)cc1
InChIInChI=1S/C20H14S/c1-2-8-16(9-3-1)21-20-12-6-11-18-17-10-5-4-7-15(17)13-14-19(18)20/h1-14H
InChIKeyUAGKKDLDBLCTSJ-UHFFFAOYSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.40
LogP ≤ 56.14
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 1-phenylsulfanylphenanthrene?
The IUPAC name of 1-phenylsulfanylphenanthrene (CID 172559592) is 1-phenylsulfanylphenanthrene.
What is the SMILES notation for 1-phenylsulfanylphenanthrene?
The canonical SMILES for 1-phenylsulfanylphenanthrene is c1ccc(Sc2cccc3c2ccc2ccccc23)cc1.
What is the InChIKey of 1-phenylsulfanylphenanthrene?
The InChIKey is UAGKKDLDBLCTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14S/c1-2-8-16(9-3-1)21-20-12-6-11-18-17-10-5-4-7-15(17)13-14-19(18)20/h1-14H.
What are the key properties of 1-phenylsulfanylphenanthrene?
1-phenylsulfanylphenanthrene has a molecular weight of 286.40 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanylphenanthrene is sourced from PubChem (CID 172559592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).