2-(4-methoxyphenyl)ethyl pyrrolidine-1-carbodithioate

C14H19NOS2 — CID 78765926

IUPAC2-(4-methoxyphenyl)ethyl pyrrolidine-1-carbodithioate
SMILESCOc1ccc(CCSC(=S)N2CCCC2)cc1
InChIInChI=1S/C14H19NOS2/c1-16-13-6-4-12(5-7-13)8-11-18-14(17)15-9-2-3-10-15/h4-7H,2-3,8-11H2,1H3
InChIKeyHHRGGMVETVATDN-UHFFFAOYSA-N
MW281.45 g/mol
LogP3.35
Rot. Bonds4

About 2-(4-methoxyphenyl)ethyl pyrrolidine-1-carbodithioate

2-(4-methoxyphenyl)ethyl pyrrolidine-1-carbodithioate (PubChem CID 78765926) has the molecular formula C14H19NOS2 and a molecular weight of 281.45 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)ethyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name2-(4-methoxyphenyl)ethyl pyrrolidine-1-carbodithioate
PubChem CID78765926
Molecular FormulaC14H19NOS2
Molecular Weight281.45 g/mol
Exact Mass281.09
IUPAC Name2-(4-methoxyphenyl)ethyl pyrrolidine-1-carbodithioate
SMILESCOc1ccc(CCSC(=S)N2CCCC2)cc1
InChIInChI=1S/C14H19NOS2/c1-16-13-6-4-12(5-7-13)8-11-18-14(17)15-9-2-3-10-15/h4-7H,2-3,8-11H2,1H3
InChIKeyHHRGGMVETVATDN-UHFFFAOYSA-N
XLogP3.35
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl piperidine-1-carbodithioate
CID 58637360
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate
CID 78765679
N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide
CID 4683668
N'-[4-(4-methoxyphenyl)butyl]piperidine-1-carboximidamide;hydroiodide
CID 111975504
[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate
CID 34967643
13-(4-methoxyphenyl)-1-pyrrolidin-1-yltridecan-1-one
CID 11793763
N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440
[2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7606979
[2-(4-methoxyphenyl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 9457333
N-[4-(4-methoxyphenyl)butyl]pyrrolidine-1-carboxamide
CID 75377861
[2-(4-methoxyphenyl)-2-oxoethyl] morpholine-4-carbodithioate
CID 24894420
N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpiperidine-1-carbothioamide
CID 42992953

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)ethyl pyrrolidine-1-carbodithioate?
The IUPAC name of 2-(4-methoxyphenyl)ethyl pyrrolidine-1-carbodithioate (CID 78765926) is 2-(4-methoxyphenyl)ethyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for 2-(4-methoxyphenyl)ethyl pyrrolidine-1-carbodithioate?
The canonical SMILES for 2-(4-methoxyphenyl)ethyl pyrrolidine-1-carbodithioate is COc1ccc(CCSC(=S)N2CCCC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)ethyl pyrrolidine-1-carbodithioate?
The InChIKey is HHRGGMVETVATDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS2/c1-16-13-6-4-12(5-7-13)8-11-18-14(17)15-9-2-3-10-15/h4-7H,2-3,8-11H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)ethyl pyrrolidine-1-carbodithioate?
2-(4-methoxyphenyl)ethyl pyrrolidine-1-carbodithioate has a molecular weight of 281.45 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)ethyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 78765926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).