10-(10-sulfanylphenanthren-9-yl)phenanthrene-9-thiol

C28H18S2 — CID 57357664

IUPAC10-(10-sulfanylphenanthren-9-yl)phenanthrene-9-thiol
SMILESSc1c(-c2c(S)c3ccccc3c3ccccc23)c2ccccc2c2ccccc12
InChIInChI=1S/C28H18S2/c29-27-23-15-7-3-11-19(23)17-9-1-5-13-21(17)25(27)26-22-14-6-2-10-18(22)20-12-4-8-16-24(20)28(26)30/h1-16,29-30H
InChIKeyUNNLMSFBYKRFHD-UHFFFAOYSA-N
MW418.59 g/mol
LogP8.54
Rot. Bonds1

About 10-(10-sulfanylphenanthren-9-yl)phenanthrene-9-thiol

10-(10-sulfanylphenanthren-9-yl)phenanthrene-9-thiol (PubChem CID 57357664) has the molecular formula C28H18S2 and a molecular weight of 418.59 g/mol. Its IUPAC name is 10-(10-sulfanylphenanthren-9-yl)phenanthrene-9-thiol.

Molecular Properties

Compound Name10-(10-sulfanylphenanthren-9-yl)phenanthrene-9-thiol
PubChem CID57357664
Molecular FormulaC28H18S2
Molecular Weight418.59 g/mol
Exact Mass418.08
IUPAC Name10-(10-sulfanylphenanthren-9-yl)phenanthrene-9-thiol
SMILESSc1c(-c2c(S)c3ccccc3c3ccccc23)c2ccccc2c2ccccc12
InChIInChI=1S/C28H18S2/c29-27-23-15-7-3-11-19(23)17-9-1-5-13-21(17)25(27)26-22-14-6-2-10-18(22)20-12-4-8-16-24(20)28(26)30/h1-16,29-30H
InChIKeyUNNLMSFBYKRFHD-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'}

Analyze 10-(10-sulfanylphenanthren-9-yl)phenanthrene-9-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-(10-sulfanylphenanthren-9-yl)phenanthrene-9-thiol?
The IUPAC name of 10-(10-sulfanylphenanthren-9-yl)phenanthrene-9-thiol (CID 57357664) is 10-(10-sulfanylphenanthren-9-yl)phenanthrene-9-thiol.
What is the SMILES notation for 10-(10-sulfanylphenanthren-9-yl)phenanthrene-9-thiol?
The canonical SMILES for 10-(10-sulfanylphenanthren-9-yl)phenanthrene-9-thiol is Sc1c(-c2c(S)c3ccccc3c3ccccc23)c2ccccc2c2ccccc12.
What is the InChIKey of 10-(10-sulfanylphenanthren-9-yl)phenanthrene-9-thiol?
The InChIKey is UNNLMSFBYKRFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18S2/c29-27-23-15-7-3-11-19(23)17-9-1-5-13-21(17)25(27)26-22-14-6-2-10-18(22)20-12-4-8-16-24(20)28(26)30/h1-16,29-30H.
What are the key properties of 10-(10-sulfanylphenanthren-9-yl)phenanthrene-9-thiol?
10-(10-sulfanylphenanthren-9-yl)phenanthrene-9-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 10-(10-sulfanylphenanthren-9-yl)phenanthrene-9-thiol is sourced from PubChem (CID 57357664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).