(2-methylphenyl)-[2-(2-sulfanylphenyl)phenyl]methanethione

C20H16S2 — CID 22061667

IUPAC(2-methylphenyl)-[2-(2-sulfanylphenyl)phenyl]methanethione
SMILESCc1ccccc1C(=S)c1ccccc1-c1ccccc1S
InChIInChI=1S/C20H16S2/c1-14-8-2-3-9-15(14)20(22)18-12-5-4-10-16(18)17-11-6-7-13-19(17)21/h2-13,21H,1H3
InChIKeyXJTVWUXVFFZLNH-UHFFFAOYSA-N
MW320.48 g/mol
LogP5.72
Rot. Bonds3

About (2-methylphenyl)-[2-(2-sulfanylphenyl)phenyl]methanethione

(2-methylphenyl)-[2-(2-sulfanylphenyl)phenyl]methanethione (PubChem CID 22061667) has the molecular formula C20H16S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is (2-methylphenyl)-[2-(2-sulfanylphenyl)phenyl]methanethione.

Molecular Properties

Compound Name(2-methylphenyl)-[2-(2-sulfanylphenyl)phenyl]methanethione
PubChem CID22061667
Molecular FormulaC20H16S2
Molecular Weight320.48 g/mol
Exact Mass320.07
IUPAC Name(2-methylphenyl)-[2-(2-sulfanylphenyl)phenyl]methanethione
SMILESCc1ccccc1C(=S)c1ccccc1-c1ccccc1S
InChIInChI=1S/C20H16S2/c1-14-8-2-3-9-15(14)20(22)18-12-5-4-10-16(18)17-11-6-7-13-19(17)21/h2-13,21H,1H3
InChIKeyXJTVWUXVFFZLNH-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-[2-(2-sulfanylphenyl)phenyl]methanethione?
The IUPAC name of (2-methylphenyl)-[2-(2-sulfanylphenyl)phenyl]methanethione (CID 22061667) is (2-methylphenyl)-[2-(2-sulfanylphenyl)phenyl]methanethione.
What is the SMILES notation for (2-methylphenyl)-[2-(2-sulfanylphenyl)phenyl]methanethione?
The canonical SMILES for (2-methylphenyl)-[2-(2-sulfanylphenyl)phenyl]methanethione is Cc1ccccc1C(=S)c1ccccc1-c1ccccc1S.
What is the InChIKey of (2-methylphenyl)-[2-(2-sulfanylphenyl)phenyl]methanethione?
The InChIKey is XJTVWUXVFFZLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16S2/c1-14-8-2-3-9-15(14)20(22)18-12-5-4-10-16(18)17-11-6-7-13-19(17)21/h2-13,21H,1H3.
What are the key properties of (2-methylphenyl)-[2-(2-sulfanylphenyl)phenyl]methanethione?
(2-methylphenyl)-[2-(2-sulfanylphenyl)phenyl]methanethione has a molecular weight of 320.48 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-[2-(2-sulfanylphenyl)phenyl]methanethione is sourced from PubChem (CID 22061667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).