phenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate

C13H15NO2S2 — CID 87047568

IUPACphenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
SMILESO=C(CSC(=S)N1CCCC1)Oc1ccccc1
InChIInChI=1S/C13H15NO2S2/c15-12(16-11-6-2-1-3-7-11)10-18-13(17)14-8-4-5-9-14/h1-3,6-7H,4-5,8-10H2
InChIKeyYDKWEMCNQHJOAN-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.71
Rot. Bonds3

About phenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate

phenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate (PubChem CID 87047568) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is phenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate.

Molecular Properties

Compound Namephenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
PubChem CID87047568
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Namephenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
SMILESO=C(CSC(=S)N1CCCC1)Oc1ccccc1
InChIInChI=1S/C13H15NO2S2/c15-12(16-11-6-2-1-3-7-11)10-18-13(17)14-8-4-5-9-14/h1-3,6-7H,4-5,8-10H2
InChIKeyYDKWEMCNQHJOAN-UHFFFAOYSA-N
XLogP2.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 8660171
[2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate
CID 56735144
[2-(2-hydroxyphenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 44726089
(4-phenoxyphenyl) pyrrolidine-1-carboxylate
CID 54080617
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 8631807
2-phenylethyl piperidine-1-carbodithioate
CID 58637360
[2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate
CID 87047534
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 44670239
[2-(naphthalen-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607162
tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate
CID 71677639
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] pyrrolidine-1-carbodithioate
CID 7607354
(2-hydrazinyl-2-oxoethyl) pyrrolidine-1-carbodithioate
CID 853106

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
The IUPAC name of phenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate (CID 87047568) is phenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate.
What is the SMILES notation for phenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
The canonical SMILES for phenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate is O=C(CSC(=S)N1CCCC1)Oc1ccccc1.
What is the InChIKey of phenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
The InChIKey is YDKWEMCNQHJOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c15-12(16-11-6-2-1-3-7-11)10-18-13(17)14-8-4-5-9-14/h1-3,6-7H,4-5,8-10H2.
What are the key properties of phenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
phenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate has a molecular weight of 281.40 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate is sourced from PubChem (CID 87047568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).