[1-[butyl(methyl)amino]-1-oxopropan-2-yl] ethanedithioate

C10H19NOS2 — CID 20760688

IUPAC[1-[butyl(methyl)amino]-1-oxopropan-2-yl] ethanedithioate
SMILESCCCCN(C)C(=O)C(C)SC(C)=S
InChIInChI=1S/C10H19NOS2/c1-5-6-7-11(4)10(12)8(2)14-9(3)13/h8H,5-7H2,1-4H3
InChIKeyPNBABLUQTOQLFI-UHFFFAOYSA-N
MW233.40 g/mol
LogP2.71
Rot. Bonds5

About [1-[butyl(methyl)amino]-1-oxopropan-2-yl] ethanedithioate

[1-[butyl(methyl)amino]-1-oxopropan-2-yl] ethanedithioate (PubChem CID 20760688) has the molecular formula C10H19NOS2 and a molecular weight of 233.40 g/mol. Its IUPAC name is [1-[butyl(methyl)amino]-1-oxopropan-2-yl] ethanedithioate.

Molecular Properties

Compound Name[1-[butyl(methyl)amino]-1-oxopropan-2-yl] ethanedithioate
PubChem CID20760688
Molecular FormulaC10H19NOS2
Molecular Weight233.40 g/mol
Exact Mass233.09
IUPAC Name[1-[butyl(methyl)amino]-1-oxopropan-2-yl] ethanedithioate
SMILESCCCCN(C)C(=O)C(C)SC(C)=S
InChIInChI=1S/C10H19NOS2/c1-5-6-7-11(4)10(12)8(2)14-9(3)13/h8H,5-7H2,1-4H3
InChIKeyPNBABLUQTOQLFI-UHFFFAOYSA-N
XLogP2.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
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 [1-[butyl(methyl)amino]-1-oxopropan-2-yl] ethanedithioate?
The IUPAC name of [1-[butyl(methyl)amino]-1-oxopropan-2-yl] ethanedithioate (CID 20760688) is [1-[butyl(methyl)amino]-1-oxopropan-2-yl] ethanedithioate.
What is the SMILES notation for [1-[butyl(methyl)amino]-1-oxopropan-2-yl] ethanedithioate?
The canonical SMILES for [1-[butyl(methyl)amino]-1-oxopropan-2-yl] ethanedithioate is CCCCN(C)C(=O)C(C)SC(C)=S.
What is the InChIKey of [1-[butyl(methyl)amino]-1-oxopropan-2-yl] ethanedithioate?
The InChIKey is PNBABLUQTOQLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS2/c1-5-6-7-11(4)10(12)8(2)14-9(3)13/h8H,5-7H2,1-4H3.
What are the key properties of [1-[butyl(methyl)amino]-1-oxopropan-2-yl] ethanedithioate?
[1-[butyl(methyl)amino]-1-oxopropan-2-yl] ethanedithioate has a molecular weight of 233.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[butyl(methyl)amino]-1-oxopropan-2-yl] ethanedithioate is sourced from PubChem (CID 20760688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).