[(E)-2-(methylamino)pent-2-enyl] methanedithioate

C7H13NS2 — CID 139539536

IUPAC[(E)-2-(methylamino)pent-2-enyl] methanedithioate
SMILESCC/C=C(\CSC=S)NC
InChIInChI=1S/C7H13NS2/c1-3-4-7(8-2)5-10-6-9/h4,6,8H,3,5H2,1-2H3/b7-4+
InChIKeyJVBYGYGOXSEOIB-QPJJXVBHSA-N
MW175.32 g/mol
LogP2.19
Rot. Bonds5

About [(E)-2-(methylamino)pent-2-enyl] methanedithioate

[(E)-2-(methylamino)pent-2-enyl] methanedithioate (PubChem CID 139539536) has the molecular formula C7H13NS2 and a molecular weight of 175.32 g/mol. Its IUPAC name is [(E)-2-(methylamino)pent-2-enyl] methanedithioate.

Molecular Properties

Compound Name[(E)-2-(methylamino)pent-2-enyl] methanedithioate
PubChem CID139539536
Molecular FormulaC7H13NS2
Molecular Weight175.32 g/mol
Exact Mass175.05
IUPAC Name[(E)-2-(methylamino)pent-2-enyl] methanedithioate
SMILESCC/C=C(\CSC=S)NC
InChIInChI=1S/C7H13NS2/c1-3-4-7(8-2)5-10-6-9/h4,6,8H,3,5H2,1-2H3/b7-4+
InChIKeyJVBYGYGOXSEOIB-QPJJXVBHSA-N
XLogP2.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.32
LogP ≤ 52.19
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 [(E)-2-(methylamino)pent-2-enyl] methanedithioate?
The IUPAC name of [(E)-2-(methylamino)pent-2-enyl] methanedithioate (CID 139539536) is [(E)-2-(methylamino)pent-2-enyl] methanedithioate.
What is the SMILES notation for [(E)-2-(methylamino)pent-2-enyl] methanedithioate?
The canonical SMILES for [(E)-2-(methylamino)pent-2-enyl] methanedithioate is CC/C=C(\CSC=S)NC.
What is the InChIKey of [(E)-2-(methylamino)pent-2-enyl] methanedithioate?
The InChIKey is JVBYGYGOXSEOIB-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H13NS2/c1-3-4-7(8-2)5-10-6-9/h4,6,8H,3,5H2,1-2H3/b7-4+.
What are the key properties of [(E)-2-(methylamino)pent-2-enyl] methanedithioate?
[(E)-2-(methylamino)pent-2-enyl] methanedithioate has a molecular weight of 175.32 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(methylamino)pent-2-enyl] methanedithioate is sourced from PubChem (CID 139539536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).