2-hydroxy-6-oxo-4-phenylcyclohexene-1-carbodithioic acid

C13H12O2S2 — CID 135511326

IUPAC2-hydroxy-6-oxo-4-phenylcyclohexene-1-carbodithioic acid
SMILESO=C1CC(c2ccccc2)CC(O)=C1C(=S)S
InChIInChI=1S/C13H12O2S2/c14-10-6-9(8-4-2-1-3-5-8)7-11(15)12(10)13(16)17/h1-5,9,14H,6-7H2,(H,16,17)
InChIKeyHMLDWAFETMEGJU-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.20
Rot. Bonds2

About 2-hydroxy-6-oxo-4-phenylcyclohexene-1-carbodithioic acid

2-hydroxy-6-oxo-4-phenylcyclohexene-1-carbodithioic acid (PubChem CID 135511326) has the molecular formula C13H12O2S2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-hydroxy-6-oxo-4-phenylcyclohexene-1-carbodithioic acid.

Molecular Properties

Compound Name2-hydroxy-6-oxo-4-phenylcyclohexene-1-carbodithioic acid
PubChem CID135511326
Molecular FormulaC13H12O2S2
Molecular Weight264.37 g/mol
Exact Mass264.03
IUPAC Name2-hydroxy-6-oxo-4-phenylcyclohexene-1-carbodithioic acid
SMILESO=C1CC(c2ccccc2)CC(O)=C1C(=S)S
InChIInChI=1S/C13H12O2S2/c14-10-6-9(8-4-2-1-3-5-8)7-11(15)12(10)13(16)17/h1-5,9,14H,6-7H2,(H,16,17)
InChIKeyHMLDWAFETMEGJU-UHFFFAOYSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-6-oxo-N,4-diphenylcyclohexene-1-carbothioamide
CID 136992993
3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146647200
3-hydroxy-2-methanimidoyl-5-phenylcyclohex-2-en-1-one
CID 135417122
3-hydroxy-2-(2-methylbenzenecarboximidoyl)-5-phenylcyclohex-2-en-1-one
CID 135782748
2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135759040
2-methylidene-5-phenylcyclohexane-1,3-dione
CID 54567672
3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one
CID 135402604
3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
CID 135433264
2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438786
3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146459491
2-(2-bromophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708874
2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135411570

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-oxo-4-phenylcyclohexene-1-carbodithioic acid?
The IUPAC name of 2-hydroxy-6-oxo-4-phenylcyclohexene-1-carbodithioic acid (CID 135511326) is 2-hydroxy-6-oxo-4-phenylcyclohexene-1-carbodithioic acid.
What is the SMILES notation for 2-hydroxy-6-oxo-4-phenylcyclohexene-1-carbodithioic acid?
The canonical SMILES for 2-hydroxy-6-oxo-4-phenylcyclohexene-1-carbodithioic acid is O=C1CC(c2ccccc2)CC(O)=C1C(=S)S.
What is the InChIKey of 2-hydroxy-6-oxo-4-phenylcyclohexene-1-carbodithioic acid?
The InChIKey is HMLDWAFETMEGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S2/c14-10-6-9(8-4-2-1-3-5-8)7-11(15)12(10)13(16)17/h1-5,9,14H,6-7H2,(H,16,17).
What are the key properties of 2-hydroxy-6-oxo-4-phenylcyclohexene-1-carbodithioic acid?
2-hydroxy-6-oxo-4-phenylcyclohexene-1-carbodithioic acid has a molecular weight of 264.37 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-oxo-4-phenylcyclohexene-1-carbodithioic acid is sourced from PubChem (CID 135511326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).