ethyl N-butyl-N-hexanoylcarbamodithioate

C13H25NOS2 — CID 44550744

IUPACethyl N-butyl-N-hexanoylcarbamodithioate
SMILESCCCCCC(=O)N(CCCC)C(=S)SCC
InChIInChI=1S/C13H25NOS2/c1-4-7-9-10-12(15)14(11-8-5-2)13(16)17-6-3/h4-11H2,1-3H3
InChIKeyZZOPNQCWRFZQFH-UHFFFAOYSA-N
MW275.48 g/mol
LogP4.23
Rot. Bonds8

About ethyl N-butyl-N-hexanoylcarbamodithioate

ethyl N-butyl-N-hexanoylcarbamodithioate (PubChem CID 44550744) has the molecular formula C13H25NOS2 and a molecular weight of 275.48 g/mol. Its IUPAC name is ethyl N-butyl-N-hexanoylcarbamodithioate.

Molecular Properties

Compound Nameethyl N-butyl-N-hexanoylcarbamodithioate
PubChem CID44550744
Molecular FormulaC13H25NOS2
Molecular Weight275.48 g/mol
Exact Mass275.14
IUPAC Nameethyl N-butyl-N-hexanoylcarbamodithioate
SMILESCCCCCC(=O)N(CCCC)C(=S)SCC
InChIInChI=1S/C13H25NOS2/c1-4-7-9-10-12(15)14(11-8-5-2)13(16)17-6-3/h4-11H2,1-3H3
InChIKeyZZOPNQCWRFZQFH-UHFFFAOYSA-N
XLogP4.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.48
LogP ≤ 54.23
H-Bond Donors ≤ 50
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 ethyl N-butyl-N-hexanoylcarbamodithioate?
The IUPAC name of ethyl N-butyl-N-hexanoylcarbamodithioate (CID 44550744) is ethyl N-butyl-N-hexanoylcarbamodithioate.
What is the SMILES notation for ethyl N-butyl-N-hexanoylcarbamodithioate?
The canonical SMILES for ethyl N-butyl-N-hexanoylcarbamodithioate is CCCCCC(=O)N(CCCC)C(=S)SCC.
What is the InChIKey of ethyl N-butyl-N-hexanoylcarbamodithioate?
The InChIKey is ZZOPNQCWRFZQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS2/c1-4-7-9-10-12(15)14(11-8-5-2)13(16)17-6-3/h4-11H2,1-3H3.
What are the key properties of ethyl N-butyl-N-hexanoylcarbamodithioate?
ethyl N-butyl-N-hexanoylcarbamodithioate has a molecular weight of 275.48 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-butyl-N-hexanoylcarbamodithioate is sourced from PubChem (CID 44550744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).