ethyl pyrrolidine-1-carbodithioate

C7H13NS2 — CID 14287987

IUPACethyl pyrrolidine-1-carbodithioate
SMILESCCSC(=S)N1CCCC1
InChIInChI=1S/C7H13NS2/c1-2-10-7(9)8-5-3-4-6-8/h2-6H2,1H3
InChIKeySMSLUFUOOPOKKE-UHFFFAOYSA-N
MW175.32 g/mol
LogP2.12
Rot. Bonds1

About ethyl pyrrolidine-1-carbodithioate

ethyl pyrrolidine-1-carbodithioate (PubChem CID 14287987) has the molecular formula C7H13NS2 and a molecular weight of 175.32 g/mol. Its IUPAC name is ethyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Nameethyl pyrrolidine-1-carbodithioate
PubChem CID14287987
Molecular FormulaC7H13NS2
Molecular Weight175.32 g/mol
Exact Mass175.05
IUPAC Nameethyl pyrrolidine-1-carbodithioate
SMILESCCSC(=S)N1CCCC1
InChIInChI=1S/C7H13NS2/c1-2-10-7(9)8-5-3-4-6-8/h2-6H2,1H3
InChIKeySMSLUFUOOPOKKE-UHFFFAOYSA-N
XLogP2.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.32
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyanomethyl piperidine-1-carbodithioate
CID 14788666
[(2E,4E)-hexa-2,4-dienyl] pyrrolidine-1-carbodithioate
CID 13095313
ethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate
CID 15906003
(2-hydrazinyl-2-oxoethyl) pyrrolidine-1-carbodithioate
CID 853106
2,3-dihydroxypropyl azepane-1-carbodithioate
CID 134066368
tert-butylsulfanyl piperidine-1-carbodithioate
CID 581801
carbamothioylsulfanyl pyrrolidine-1-carbodithioate
CID 10376943
tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate
CID 71677639
2-[hydroxy(propoxy)phosphoryl]oxyethyl azepane-1-carbodithioate
CID 118713542
dihexyl piperazine-1,4-dicarbodithioate
CID 10549351
CID 140773790
CID 140773790
(2-methylphenyl)methyl piperidine-1-carbodithioate
CID 150033727

Frequently Asked Questions

What is the IUPAC name of ethyl pyrrolidine-1-carbodithioate?
The IUPAC name of ethyl pyrrolidine-1-carbodithioate (CID 14287987) is ethyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for ethyl pyrrolidine-1-carbodithioate?
The canonical SMILES for ethyl pyrrolidine-1-carbodithioate is CCSC(=S)N1CCCC1.
What is the InChIKey of ethyl pyrrolidine-1-carbodithioate?
The InChIKey is SMSLUFUOOPOKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS2/c1-2-10-7(9)8-5-3-4-6-8/h2-6H2,1H3.
What are the key properties of ethyl pyrrolidine-1-carbodithioate?
ethyl pyrrolidine-1-carbodithioate has a molecular weight of 175.32 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 14287987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).