2-aminopropan-2-yl methanedithioate

C4H9NS2 — CID 126728874

IUPAC2-aminopropan-2-yl methanedithioate
SMILESCC(C)(N)SC=S
InChIInChI=1S/C4H9NS2/c1-4(2,5)7-3-6/h3H,5H2,1-2H3
InChIKeyMJXCFCWJIOKKNY-UHFFFAOYSA-N
MW135.26 g/mol
LogP1.37
Rot. Bonds2

About 2-aminopropan-2-yl methanedithioate

2-aminopropan-2-yl methanedithioate (PubChem CID 126728874) has the molecular formula C4H9NS2 and a molecular weight of 135.26 g/mol. Its IUPAC name is 2-aminopropan-2-yl methanedithioate.

Molecular Properties

Compound Name2-aminopropan-2-yl methanedithioate
PubChem CID126728874
Molecular FormulaC4H9NS2
Molecular Weight135.26 g/mol
Exact Mass135.02
IUPAC Name2-aminopropan-2-yl methanedithioate
SMILESCC(C)(N)SC=S
InChIInChI=1S/C4H9NS2/c1-4(2,5)7-3-6/h3H,5H2,1-2H3
InChIKeyMJXCFCWJIOKKNY-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminopropan-2-yl methanedithioate?
The IUPAC name of 2-aminopropan-2-yl methanedithioate (CID 126728874) is 2-aminopropan-2-yl methanedithioate.
What is the SMILES notation for 2-aminopropan-2-yl methanedithioate?
The canonical SMILES for 2-aminopropan-2-yl methanedithioate is CC(C)(N)SC=S.
What is the InChIKey of 2-aminopropan-2-yl methanedithioate?
The InChIKey is MJXCFCWJIOKKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NS2/c1-4(2,5)7-3-6/h3H,5H2,1-2H3.
What are the key properties of 2-aminopropan-2-yl methanedithioate?
2-aminopropan-2-yl methanedithioate has a molecular weight of 135.26 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropan-2-yl methanedithioate is sourced from PubChem (CID 126728874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).