[2-(2-hydroxy-3,5-diiodophenyl)-2-oxoethyl] piperidine-1-carbodithioate

C14H15I2NO2S2 — CID 11763328

IUPAC[2-(2-hydroxy-3,5-diiodophenyl)-2-oxoethyl] piperidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCCC1)c1cc(I)cc(I)c1O
InChIInChI=1S/C14H15I2NO2S2/c15-9-6-10(13(19)11(16)7-9)12(18)8-21-14(20)17-4-2-1-3-5-17/h6-7,19H,1-5,8H2
InChIKeyKPMNYCIJFGLGFL-UHFFFAOYSA-N
MW547.22 g/mol
LogP4.29
Rot. Bonds3

About [2-(2-hydroxy-3,5-diiodophenyl)-2-oxoethyl] piperidine-1-carbodithioate

[2-(2-hydroxy-3,5-diiodophenyl)-2-oxoethyl] piperidine-1-carbodithioate (PubChem CID 11763328) has the molecular formula C14H15I2NO2S2 and a molecular weight of 547.22 g/mol. Its IUPAC name is [2-(2-hydroxy-3,5-diiodophenyl)-2-oxoethyl] piperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(2-hydroxy-3,5-diiodophenyl)-2-oxoethyl] piperidine-1-carbodithioate
PubChem CID11763328
Molecular FormulaC14H15I2NO2S2
Molecular Weight547.22 g/mol
Exact Mass546.86
IUPAC Name[2-(2-hydroxy-3,5-diiodophenyl)-2-oxoethyl] piperidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCCC1)c1cc(I)cc(I)c1O
InChIInChI=1S/C14H15I2NO2S2/c15-9-6-10(13(19)11(16)7-9)12(18)8-21-14(20)17-4-2-1-3-5-17/h6-7,19H,1-5,8H2
InChIKeyKPMNYCIJFGLGFL-UHFFFAOYSA-N
XLogP4.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.22
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-hydroxyphenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 44726089
[2-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] piperidine-1-carbodithioate
CID 132605171
[2-(2,5-dimethylphenyl)-2-oxoethyl] azepane-1-carbodithioate
CID 134066166
(3R)-1-(2-hydroxy-3,5-diiodobenzoyl)piperidine-3-carboxylic acid
CID 81119717
cyanomethyl piperidine-1-carbodithioate
CID 14788666
(2-hydroxy-3,5-diiodophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 63402925
(2S)-1-(2-hydroxy-3,5-diiodobenzoyl)piperidine-2-carboxylic acid
CID 66264253
(3S)-1-(2,3,5-triiodobenzoyl)piperidine-3-carboxylic acid
CID 81125455
[2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate
CID 56735144
(2-hydrazinyl-2-oxoethyl) pyrrolidine-1-carbodithioate
CID 853106
phenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 87047568
[3,5-bis(piperidine-1-carbothioyldisulfanyl)phenyl]sulfanyl piperidine-1-carbodithioate
CID 54513679

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxy-3,5-diiodophenyl)-2-oxoethyl] piperidine-1-carbodithioate?
The IUPAC name of [2-(2-hydroxy-3,5-diiodophenyl)-2-oxoethyl] piperidine-1-carbodithioate (CID 11763328) is [2-(2-hydroxy-3,5-diiodophenyl)-2-oxoethyl] piperidine-1-carbodithioate.
What is the SMILES notation for [2-(2-hydroxy-3,5-diiodophenyl)-2-oxoethyl] piperidine-1-carbodithioate?
The canonical SMILES for [2-(2-hydroxy-3,5-diiodophenyl)-2-oxoethyl] piperidine-1-carbodithioate is O=C(CSC(=S)N1CCCCC1)c1cc(I)cc(I)c1O.
What is the InChIKey of [2-(2-hydroxy-3,5-diiodophenyl)-2-oxoethyl] piperidine-1-carbodithioate?
The InChIKey is KPMNYCIJFGLGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15I2NO2S2/c15-9-6-10(13(19)11(16)7-9)12(18)8-21-14(20)17-4-2-1-3-5-17/h6-7,19H,1-5,8H2.
What are the key properties of [2-(2-hydroxy-3,5-diiodophenyl)-2-oxoethyl] piperidine-1-carbodithioate?
[2-(2-hydroxy-3,5-diiodophenyl)-2-oxoethyl] piperidine-1-carbodithioate has a molecular weight of 547.22 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxy-3,5-diiodophenyl)-2-oxoethyl] piperidine-1-carbodithioate is sourced from PubChem (CID 11763328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).