ethyl 3-aminopropanedithioate

C5H11NS2 — CID 11108169

IUPACethyl 3-aminopropanedithioate
SMILESCCSC(=S)CCN
InChIInChI=1S/C5H11NS2/c1-2-8-5(7)3-4-6/h2-4,6H2,1H3
InChIKeyGTZMHSXUKHPGIM-UHFFFAOYSA-N
MW149.28 g/mol
LogP1.42
Rot. Bonds3

About ethyl 3-aminopropanedithioate

ethyl 3-aminopropanedithioate (PubChem CID 11108169) has the molecular formula C5H11NS2 and a molecular weight of 149.28 g/mol. Its IUPAC name is ethyl 3-aminopropanedithioate.

Molecular Properties

Compound Nameethyl 3-aminopropanedithioate
PubChem CID11108169
Molecular FormulaC5H11NS2
Molecular Weight149.28 g/mol
Exact Mass149.03
IUPAC Nameethyl 3-aminopropanedithioate
SMILESCCSC(=S)CCN
InChIInChI=1S/C5H11NS2/c1-2-8-5(7)3-4-6/h2-4,6H2,1H3
InChIKeyGTZMHSXUKHPGIM-UHFFFAOYSA-N
XLogP1.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-aminopropanedithioate?
The IUPAC name of ethyl 3-aminopropanedithioate (CID 11108169) is ethyl 3-aminopropanedithioate.
What is the SMILES notation for ethyl 3-aminopropanedithioate?
The canonical SMILES for ethyl 3-aminopropanedithioate is CCSC(=S)CCN.
What is the InChIKey of ethyl 3-aminopropanedithioate?
The InChIKey is GTZMHSXUKHPGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS2/c1-2-8-5(7)3-4-6/h2-4,6H2,1H3.
What are the key properties of ethyl 3-aminopropanedithioate?
ethyl 3-aminopropanedithioate has a molecular weight of 149.28 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-aminopropanedithioate is sourced from PubChem (CID 11108169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).