6-(4-methylphenyl)cyclohexa-2,4-diene-1-thione

C13H12S — CID 173182351

IUPAC6-(4-methylphenyl)cyclohexa-2,4-diene-1-thione
SMILESCc1ccc(C2C=CC=CC2=S)cc1
InChIInChI=1S/C13H12S/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14/h2-9,12H,1H3
InChIKeyGBRXCIXMPNNVOT-UHFFFAOYSA-N
MW200.31 g/mol
LogP3.57
Rot. Bonds1

About 6-(4-methylphenyl)cyclohexa-2,4-diene-1-thione

6-(4-methylphenyl)cyclohexa-2,4-diene-1-thione (PubChem CID 173182351) has the molecular formula C13H12S and a molecular weight of 200.31 g/mol. Its IUPAC name is 6-(4-methylphenyl)cyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name6-(4-methylphenyl)cyclohexa-2,4-diene-1-thione
PubChem CID173182351
Molecular FormulaC13H12S
Molecular Weight200.31 g/mol
Exact Mass200.07
IUPAC Name6-(4-methylphenyl)cyclohexa-2,4-diene-1-thione
SMILESCc1ccc(C2C=CC=CC2=S)cc1
InChIInChI=1S/C13H12S/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14/h2-9,12H,1H3
InChIKeyGBRXCIXMPNNVOT-UHFFFAOYSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)cyclohexa-2,4-diene-1-thione?
The IUPAC name of 6-(4-methylphenyl)cyclohexa-2,4-diene-1-thione (CID 173182351) is 6-(4-methylphenyl)cyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 6-(4-methylphenyl)cyclohexa-2,4-diene-1-thione?
The canonical SMILES for 6-(4-methylphenyl)cyclohexa-2,4-diene-1-thione is Cc1ccc(C2C=CC=CC2=S)cc1.
What is the InChIKey of 6-(4-methylphenyl)cyclohexa-2,4-diene-1-thione?
The InChIKey is GBRXCIXMPNNVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12S/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14/h2-9,12H,1H3.
What are the key properties of 6-(4-methylphenyl)cyclohexa-2,4-diene-1-thione?
6-(4-methylphenyl)cyclohexa-2,4-diene-1-thione has a molecular weight of 200.31 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)cyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 173182351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).