[2-(2-hydroxyphenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate

C13H15NO2S2 — CID 44726089

IUPAC[2-(2-hydroxyphenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)c1ccccc1O
InChIInChI=1S/C13H15NO2S2/c15-11-6-2-1-5-10(11)12(16)9-18-13(17)14-7-3-4-8-14/h1-2,5-6,15H,3-4,7-9H2
InChIKeyOLWNBTZGIDVTHF-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.69
Rot. Bonds3

About [2-(2-hydroxyphenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-(2-hydroxyphenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 44726089) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is [2-(2-hydroxyphenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(2-hydroxyphenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID44726089
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Name[2-(2-hydroxyphenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)c1ccccc1O
InChIInChI=1S/C13H15NO2S2/c15-11-6-2-1-5-10(11)12(16)9-18-13(17)14-7-3-4-8-14/h1-2,5-6,15H,3-4,7-9H2
InChIKeyOLWNBTZGIDVTHF-UHFFFAOYSA-N
XLogP2.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] azepane-1-carbodithioate
CID 134066166
[2-(2-hydroxy-3,5-diiodophenyl)-2-oxoethyl] piperidine-1-carbodithioate
CID 11763328
phenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 87047568
[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-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate
CID 56735144
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 44670239
S-(piperidine-1-carbothioyl) 3-[2-(2-hydroxybenzoyl)hydrazinyl]propanethioate
CID 42647700
(2-hydrazinyl-2-oxoethyl) pyrrolidine-1-carbodithioate
CID 853106
[2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate
CID 87047534
2-phenylethyl piperidine-1-carbodithioate
CID 58637360
(2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 8660171
[2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607505

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxyphenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-(2-hydroxyphenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 44726089) is [2-(2-hydroxyphenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-(2-hydroxyphenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-(2-hydroxyphenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate is O=C(CSC(=S)N1CCCC1)c1ccccc1O.
What is the InChIKey of [2-(2-hydroxyphenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is OLWNBTZGIDVTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c15-11-6-2-1-5-10(11)12(16)9-18-13(17)14-7-3-4-8-14/h1-2,5-6,15H,3-4,7-9H2.
What are the key properties of [2-(2-hydroxyphenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-(2-hydroxyphenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 281.40 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxyphenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 44726089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).