[(E)-oct-1-enyl] N,N-diethylcarbamodithioate

C13H25NS2 — CID 132502474

IUPAC[(E)-oct-1-enyl] N,N-diethylcarbamodithioate
SMILESCCCCCC/C=C/SC(=S)N(CC)CC
InChIInChI=1S/C13H25NS2/c1-4-7-8-9-10-11-12-16-13(15)14(5-2)6-3/h11-12H,4-10H2,1-3H3/b12-11+
InChIKeyQLXMQUDOOMONIJ-VAWYXSNFSA-N
MW259.48 g/mol
LogP4.83
Rot. Bonds8

About [(E)-oct-1-enyl] N,N-diethylcarbamodithioate

[(E)-oct-1-enyl] N,N-diethylcarbamodithioate (PubChem CID 132502474) has the molecular formula C13H25NS2 and a molecular weight of 259.48 g/mol. Its IUPAC name is [(E)-oct-1-enyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(E)-oct-1-enyl] N,N-diethylcarbamodithioate
PubChem CID132502474
Molecular FormulaC13H25NS2
Molecular Weight259.48 g/mol
Exact Mass259.14
IUPAC Name[(E)-oct-1-enyl] N,N-diethylcarbamodithioate
SMILESCCCCCC/C=C/SC(=S)N(CC)CC
InChIInChI=1S/C13H25NS2/c1-4-7-8-9-10-11-12-16-13(15)14(5-2)6-3/h11-12H,4-10H2,1-3H3/b12-11+
InChIKeyQLXMQUDOOMONIJ-VAWYXSNFSA-N
XLogP4.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.48
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-oct-1-enyl] N,N-diethylcarbamodithioate?
The IUPAC name of [(E)-oct-1-enyl] N,N-diethylcarbamodithioate (CID 132502474) is [(E)-oct-1-enyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(E)-oct-1-enyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(E)-oct-1-enyl] N,N-diethylcarbamodithioate is CCCCCC/C=C/SC(=S)N(CC)CC.
What is the InChIKey of [(E)-oct-1-enyl] N,N-diethylcarbamodithioate?
The InChIKey is QLXMQUDOOMONIJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H25NS2/c1-4-7-8-9-10-11-12-16-13(15)14(5-2)6-3/h11-12H,4-10H2,1-3H3/b12-11+.
What are the key properties of [(E)-oct-1-enyl] N,N-diethylcarbamodithioate?
[(E)-oct-1-enyl] N,N-diethylcarbamodithioate has a molecular weight of 259.48 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oct-1-enyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 132502474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).