8-hydroxyoctyl N,N-diethylcarbamodithioate

C13H27NOS2 — CID 15486285

IUPAC8-hydroxyoctyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCCCCCCCCO
InChIInChI=1S/C13H27NOS2/c1-3-14(4-2)13(16)17-12-10-8-6-5-7-9-11-15/h15H,3-12H2,1-2H3
InChIKeyBRAOIMULWJMORP-UHFFFAOYSA-N
MW277.50 g/mol
LogP3.68
Rot. Bonds10

About 8-hydroxyoctyl N,N-diethylcarbamodithioate

8-hydroxyoctyl N,N-diethylcarbamodithioate (PubChem CID 15486285) has the molecular formula C13H27NOS2 and a molecular weight of 277.50 g/mol. Its IUPAC name is 8-hydroxyoctyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name8-hydroxyoctyl N,N-diethylcarbamodithioate
PubChem CID15486285
Molecular FormulaC13H27NOS2
Molecular Weight277.50 g/mol
Exact Mass277.15
IUPAC Name8-hydroxyoctyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCCCCCCCCO
InChIInChI=1S/C13H27NOS2/c1-3-14(4-2)13(16)17-12-10-8-6-5-7-9-11-15/h15H,3-12H2,1-2H3
InChIKeyBRAOIMULWJMORP-UHFFFAOYSA-N
XLogP3.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 8-hydroxyoctyl N,N-diethylcarbamodithioate?
The IUPAC name of 8-hydroxyoctyl N,N-diethylcarbamodithioate (CID 15486285) is 8-hydroxyoctyl N,N-diethylcarbamodithioate.
What is the SMILES notation for 8-hydroxyoctyl N,N-diethylcarbamodithioate?
The canonical SMILES for 8-hydroxyoctyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCCCCCCCCO.
What is the InChIKey of 8-hydroxyoctyl N,N-diethylcarbamodithioate?
The InChIKey is BRAOIMULWJMORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS2/c1-3-14(4-2)13(16)17-12-10-8-6-5-7-9-11-15/h15H,3-12H2,1-2H3.
What are the key properties of 8-hydroxyoctyl N,N-diethylcarbamodithioate?
8-hydroxyoctyl N,N-diethylcarbamodithioate has a molecular weight of 277.50 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxyoctyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 15486285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).