4-(3-sulfanylphenanthren-4-yl)phenanthrene-3-thiol

C28H18S2 — CID 15367540

IUPAC4-(3-sulfanylphenanthren-4-yl)phenanthrene-3-thiol
SMILESSc1ccc2ccc3ccccc3c2c1-c1c(S)ccc2ccc3ccccc3c12
InChIInChI=1S/C28H18S2/c29-23-15-13-19-11-9-17-5-1-3-7-21(17)25(19)27(23)28-24(30)16-14-20-12-10-18-6-2-4-8-22(18)26(20)28/h1-16,29-30H
InChIKeyLPBLBTFPQIOZDR-UHFFFAOYSA-N
MW418.59 g/mol
LogP8.54
Rot. Bonds1

About 4-(3-sulfanylphenanthren-4-yl)phenanthrene-3-thiol

4-(3-sulfanylphenanthren-4-yl)phenanthrene-3-thiol (PubChem CID 15367540) has the molecular formula C28H18S2 and a molecular weight of 418.59 g/mol. Its IUPAC name is 4-(3-sulfanylphenanthren-4-yl)phenanthrene-3-thiol.

Molecular Properties

Compound Name4-(3-sulfanylphenanthren-4-yl)phenanthrene-3-thiol
PubChem CID15367540
Molecular FormulaC28H18S2
Molecular Weight418.59 g/mol
Exact Mass418.08
IUPAC Name4-(3-sulfanylphenanthren-4-yl)phenanthrene-3-thiol
SMILESSc1ccc2ccc3ccccc3c2c1-c1c(S)ccc2ccc3ccccc3c12
InChIInChI=1S/C28H18S2/c29-23-15-13-19-11-9-17-5-1-3-7-21(17)25(19)27(23)28-24(30)16-14-20-12-10-18-6-2-4-8-22(18)26(20)28/h1-16,29-30H
InChIKeyLPBLBTFPQIOZDR-UHFFFAOYSA-N
XLogP8.54
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.59
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-sulfanylphenanthren-4-yl)phenanthrene-3-thiol?
The IUPAC name of 4-(3-sulfanylphenanthren-4-yl)phenanthrene-3-thiol (CID 15367540) is 4-(3-sulfanylphenanthren-4-yl)phenanthrene-3-thiol.
What is the SMILES notation for 4-(3-sulfanylphenanthren-4-yl)phenanthrene-3-thiol?
The canonical SMILES for 4-(3-sulfanylphenanthren-4-yl)phenanthrene-3-thiol is Sc1ccc2ccc3ccccc3c2c1-c1c(S)ccc2ccc3ccccc3c12.
What is the InChIKey of 4-(3-sulfanylphenanthren-4-yl)phenanthrene-3-thiol?
The InChIKey is LPBLBTFPQIOZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18S2/c29-23-15-13-19-11-9-17-5-1-3-7-21(17)25(19)27(23)28-24(30)16-14-20-12-10-18-6-2-4-8-22(18)26(20)28/h1-16,29-30H.
What are the key properties of 4-(3-sulfanylphenanthren-4-yl)phenanthrene-3-thiol?
4-(3-sulfanylphenanthren-4-yl)phenanthrene-3-thiol has a molecular weight of 418.59 g/mol, XLogP of 8.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-sulfanylphenanthren-4-yl)phenanthrene-3-thiol is sourced from PubChem (CID 15367540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).