1-(2-methylpropoxy)ethyl N,N-diethylcarbamodithioate

C11H23NOS2 — CID 102486169

IUPAC1-(2-methylpropoxy)ethyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(C)OCC(C)C
InChIInChI=1S/C11H23NOS2/c1-6-12(7-2)11(14)15-10(5)13-8-9(3)4/h9-10H,6-8H2,1-5H3
InChIKeyWZVQEUREFYMQRA-UHFFFAOYSA-N
MW249.44 g/mol
LogP3.36
Rot. Bonds6

About 1-(2-methylpropoxy)ethyl N,N-diethylcarbamodithioate

1-(2-methylpropoxy)ethyl N,N-diethylcarbamodithioate (PubChem CID 102486169) has the molecular formula C11H23NOS2 and a molecular weight of 249.44 g/mol. Its IUPAC name is 1-(2-methylpropoxy)ethyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name1-(2-methylpropoxy)ethyl N,N-diethylcarbamodithioate
PubChem CID102486169
Molecular FormulaC11H23NOS2
Molecular Weight249.44 g/mol
Exact Mass249.12
IUPAC Name1-(2-methylpropoxy)ethyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(C)OCC(C)C
InChIInChI=1S/C11H23NOS2/c1-6-12(7-2)11(14)15-10(5)13-8-9(3)4/h9-10H,6-8H2,1-5H3
InChIKeyWZVQEUREFYMQRA-UHFFFAOYSA-N
XLogP3.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
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 1-(2-methylpropoxy)ethyl N,N-diethylcarbamodithioate?
The IUPAC name of 1-(2-methylpropoxy)ethyl N,N-diethylcarbamodithioate (CID 102486169) is 1-(2-methylpropoxy)ethyl N,N-diethylcarbamodithioate.
What is the SMILES notation for 1-(2-methylpropoxy)ethyl N,N-diethylcarbamodithioate?
The canonical SMILES for 1-(2-methylpropoxy)ethyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC(C)OCC(C)C.
What is the InChIKey of 1-(2-methylpropoxy)ethyl N,N-diethylcarbamodithioate?
The InChIKey is WZVQEUREFYMQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS2/c1-6-12(7-2)11(14)15-10(5)13-8-9(3)4/h9-10H,6-8H2,1-5H3.
What are the key properties of 1-(2-methylpropoxy)ethyl N,N-diethylcarbamodithioate?
1-(2-methylpropoxy)ethyl N,N-diethylcarbamodithioate has a molecular weight of 249.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropoxy)ethyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 102486169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).