cyclohexa-1,4-dien-1-yl(phenyl)methanethione

C13H12S — CID 91315085

IUPACcyclohexa-1,4-dien-1-yl(phenyl)methanethione
SMILESS=C(C1=CCC=CC1)c1ccccc1
InChIInChI=1S/C13H12S/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-5,7-8,10H,6,9H2
InChIKeyZKXNUAAAUNYLQK-UHFFFAOYSA-N
MW200.31 g/mol
LogP3.68
Rot. Bonds2

About cyclohexa-1,4-dien-1-yl(phenyl)methanethione

cyclohexa-1,4-dien-1-yl(phenyl)methanethione (PubChem CID 91315085) has the molecular formula C13H12S and a molecular weight of 200.31 g/mol. Its IUPAC name is cyclohexa-1,4-dien-1-yl(phenyl)methanethione.

Molecular Properties

Compound Namecyclohexa-1,4-dien-1-yl(phenyl)methanethione
PubChem CID91315085
Molecular FormulaC13H12S
Molecular Weight200.31 g/mol
Exact Mass200.07
IUPAC Namecyclohexa-1,4-dien-1-yl(phenyl)methanethione
SMILESS=C(C1=CCC=CC1)c1ccccc1
InChIInChI=1S/C13H12S/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-5,7-8,10H,6,9H2
InChIKeyZKXNUAAAUNYLQK-UHFFFAOYSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,4-dien-1-yl(phenyl)methanethione?
The IUPAC name of cyclohexa-1,4-dien-1-yl(phenyl)methanethione (CID 91315085) is cyclohexa-1,4-dien-1-yl(phenyl)methanethione.
What is the SMILES notation for cyclohexa-1,4-dien-1-yl(phenyl)methanethione?
The canonical SMILES for cyclohexa-1,4-dien-1-yl(phenyl)methanethione is S=C(C1=CCC=CC1)c1ccccc1.
What is the InChIKey of cyclohexa-1,4-dien-1-yl(phenyl)methanethione?
The InChIKey is ZKXNUAAAUNYLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12S/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-5,7-8,10H,6,9H2.
What are the key properties of cyclohexa-1,4-dien-1-yl(phenyl)methanethione?
cyclohexa-1,4-dien-1-yl(phenyl)methanethione has a molecular weight of 200.31 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,4-dien-1-yl(phenyl)methanethione is sourced from PubChem (CID 91315085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).