1-phenyl-2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)ethane-1,2-dione

C14H10O2S — CID 141358096

IUPAC1-phenyl-2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)C1C=CC=CC1=S)c1ccccc1
InChIInChI=1S/C14H10O2S/c15-13(10-6-2-1-3-7-10)14(16)11-8-4-5-9-12(11)17/h1-9,11H
InChIKeyBJHACCKMVZAKOU-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.55
Rot. Bonds3

About 1-phenyl-2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)ethane-1,2-dione

1-phenyl-2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)ethane-1,2-dione (PubChem CID 141358096) has the molecular formula C14H10O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 1-phenyl-2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-phenyl-2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)ethane-1,2-dione
PubChem CID141358096
Molecular FormulaC14H10O2S
Molecular Weight242.30 g/mol
Exact Mass242.04
IUPAC Name1-phenyl-2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)C1C=CC=CC1=S)c1ccccc1
InChIInChI=1S/C14H10O2S/c15-13(10-6-2-1-3-7-10)14(16)11-8-4-5-9-12(11)17/h1-9,11H
InChIKeyBJHACCKMVZAKOU-UHFFFAOYSA-N
XLogP2.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-phenyl-2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)ethane-1,2-dione with MolForge

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Related Compounds

bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
[6-(chloromethylidene)cyclohexa-2,4-dien-1-yl]-phenylmethanone
CID 154101904
2-cyclopenta-2,4-dien-1-yl-1-phenylprop-2-en-1-one
CID 136630217
6-oxocyclohexa-2,4-diene-1-carboxylic acid
CID 53400811
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
CID 158973097
cyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate;1-cyclopenta-2,4-dien-1-ylidene-2-oxo-2-phenylethanolate;iron(2+)
CID 159102143
benzoic acid;(1R,2S)-cyclohexa-3,5-diene-1,2-diol
CID 71406115

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)ethane-1,2-dione?
The IUPAC name of 1-phenyl-2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)ethane-1,2-dione (CID 141358096) is 1-phenyl-2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-phenyl-2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-phenyl-2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)ethane-1,2-dione is O=C(C(=O)C1C=CC=CC1=S)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)ethane-1,2-dione?
The InChIKey is BJHACCKMVZAKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O2S/c15-13(10-6-2-1-3-7-10)14(16)11-8-4-5-9-12(11)17/h1-9,11H.
What are the key properties of 1-phenyl-2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)ethane-1,2-dione?
1-phenyl-2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)ethane-1,2-dione has a molecular weight of 242.30 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)ethane-1,2-dione is sourced from PubChem (CID 141358096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).