methyl 3-aminopropanedithioate

C4H9NS2 — CID 57004228

IUPACmethyl 3-aminopropanedithioate
SMILESCSC(=S)CCN
InChIInChI=1S/C4H9NS2/c1-7-4(6)2-3-5/h2-3,5H2,1H3
InChIKeyLVHVYPLIILSWTJ-UHFFFAOYSA-N
MW135.26 g/mol
LogP1.03
Rot. Bonds2

About methyl 3-aminopropanedithioate

methyl 3-aminopropanedithioate (PubChem CID 57004228) has the molecular formula C4H9NS2 and a molecular weight of 135.26 g/mol. Its IUPAC name is methyl 3-aminopropanedithioate.

Molecular Properties

Compound Namemethyl 3-aminopropanedithioate
PubChem CID57004228
Molecular FormulaC4H9NS2
Molecular Weight135.26 g/mol
Exact Mass135.02
IUPAC Namemethyl 3-aminopropanedithioate
SMILESCSC(=S)CCN
InChIInChI=1S/C4H9NS2/c1-7-4(6)2-3-5/h2-3,5H2,1H3
InChIKeyLVHVYPLIILSWTJ-UHFFFAOYSA-N
XLogP1.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.26
LogP ≤ 51.03
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 methyl 3-aminopropanedithioate?
The IUPAC name of methyl 3-aminopropanedithioate (CID 57004228) is methyl 3-aminopropanedithioate.
What is the SMILES notation for methyl 3-aminopropanedithioate?
The canonical SMILES for methyl 3-aminopropanedithioate is CSC(=S)CCN.
What is the InChIKey of methyl 3-aminopropanedithioate?
The InChIKey is LVHVYPLIILSWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NS2/c1-7-4(6)2-3-5/h2-3,5H2,1H3.
What are the key properties of methyl 3-aminopropanedithioate?
methyl 3-aminopropanedithioate has a molecular weight of 135.26 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-aminopropanedithioate is sourced from PubChem (CID 57004228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).