ethyl 2-amino-2-pyrrolidin-3-ylethanedithioate

C8H16N2S2 — CID 173330361

IUPACethyl 2-amino-2-pyrrolidin-3-ylethanedithioate
SMILESCCSC(=S)C(N)C1CCNC1
InChIInChI=1S/C8H16N2S2/c1-2-12-8(11)7(9)6-3-4-10-5-6/h6-7,10H,2-5,9H2,1H3
InChIKeyNWDUKMXXIQESQO-UHFFFAOYSA-N
MW204.36 g/mol
LogP1.00
Rot. Bonds3

About ethyl 2-amino-2-pyrrolidin-3-ylethanedithioate

ethyl 2-amino-2-pyrrolidin-3-ylethanedithioate (PubChem CID 173330361) has the molecular formula C8H16N2S2 and a molecular weight of 204.36 g/mol. Its IUPAC name is ethyl 2-amino-2-pyrrolidin-3-ylethanedithioate.

Molecular Properties

Compound Nameethyl 2-amino-2-pyrrolidin-3-ylethanedithioate
PubChem CID173330361
Molecular FormulaC8H16N2S2
Molecular Weight204.36 g/mol
Exact Mass204.08
IUPAC Nameethyl 2-amino-2-pyrrolidin-3-ylethanedithioate
SMILESCCSC(=S)C(N)C1CCNC1
InChIInChI=1S/C8H16N2S2/c1-2-12-8(11)7(9)6-3-4-10-5-6/h6-7,10H,2-5,9H2,1H3
InChIKeyNWDUKMXXIQESQO-UHFFFAOYSA-N
XLogP1.00
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-pyrrolidin-3-ylethanedithioate?
The IUPAC name of ethyl 2-amino-2-pyrrolidin-3-ylethanedithioate (CID 173330361) is ethyl 2-amino-2-pyrrolidin-3-ylethanedithioate.
What is the SMILES notation for ethyl 2-amino-2-pyrrolidin-3-ylethanedithioate?
The canonical SMILES for ethyl 2-amino-2-pyrrolidin-3-ylethanedithioate is CCSC(=S)C(N)C1CCNC1.
What is the InChIKey of ethyl 2-amino-2-pyrrolidin-3-ylethanedithioate?
The InChIKey is NWDUKMXXIQESQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S2/c1-2-12-8(11)7(9)6-3-4-10-5-6/h6-7,10H,2-5,9H2,1H3.
What are the key properties of ethyl 2-amino-2-pyrrolidin-3-ylethanedithioate?
ethyl 2-amino-2-pyrrolidin-3-ylethanedithioate has a molecular weight of 204.36 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-pyrrolidin-3-ylethanedithioate is sourced from PubChem (CID 173330361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).