ethyl 2,2-diethyl-6-thiocyanatohexanoate

C13H23NO2S — CID 10563119

IUPACethyl 2,2-diethyl-6-thiocyanatohexanoate
SMILESCCOC(=O)C(CC)(CC)CCCCSC#N
InChIInChI=1S/C13H23NO2S/c1-4-13(5-2,12(15)16-6-3)9-7-8-10-17-11-14/h4-10H2,1-3H3
InChIKeyAXEHPJBCDKUBGV-UHFFFAOYSA-N
MW257.40 g/mol
LogP3.74
Rot. Bonds9

About ethyl 2,2-diethyl-6-thiocyanatohexanoate

ethyl 2,2-diethyl-6-thiocyanatohexanoate (PubChem CID 10563119) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is ethyl 2,2-diethyl-6-thiocyanatohexanoate.

Molecular Properties

Compound Nameethyl 2,2-diethyl-6-thiocyanatohexanoate
PubChem CID10563119
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Nameethyl 2,2-diethyl-6-thiocyanatohexanoate
SMILESCCOC(=O)C(CC)(CC)CCCCSC#N
InChIInChI=1S/C13H23NO2S/c1-4-13(5-2,12(15)16-6-3)9-7-8-10-17-11-14/h4-10H2,1-3H3
InChIKeyAXEHPJBCDKUBGV-UHFFFAOYSA-N
XLogP3.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2,2-dimethyl-6-thiocyanohexanate
CID 10489600
Ethyl 2,2-diethyl-5-thiocyanatopentanoate
CID 10657882
[1-(Thiocyanatomethyl)cyclohexyl]methyl acetate
CID 10704503
Ethyl 2,2-diethyl-4-thiocyanobutyrate
CID 10775774
Ethyl 2,2-dimethyl-5-thiocyanatopentanoate
CID 10798731
1-[3-(Methylthio)propyl]cyclobutanecarboxylic acid ethyl ester
CID 17927434
Ethyl 1-(2-thiocyanatoethyl)cyclohexane-1-carboxylate
CID 18988116
1-[4-(Methylthio)butyl]cyclobutanecarboxylic acid ethyl ester
CID 22954341
1-[4-(Methylthio)butyl]cyclopentanecarboxylic acid methyl ester
CID 22954344
1-[2-(Methylthio)Ethyl]Cyclopentane Carboxylic Acid Methyl Ester
CID 23384150
Methyl 1-(3-methylsulfanylpropyl)cyclopentane-1-carboxylate
CID 23384159
1-[4-(Methylthio)butyl]cyclobutane carboxylic acid methyl ester
CID 23531289

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-diethyl-6-thiocyanatohexanoate?
The IUPAC name of ethyl 2,2-diethyl-6-thiocyanatohexanoate (CID 10563119) is ethyl 2,2-diethyl-6-thiocyanatohexanoate.
What is the SMILES notation for ethyl 2,2-diethyl-6-thiocyanatohexanoate?
The canonical SMILES for ethyl 2,2-diethyl-6-thiocyanatohexanoate is CCOC(=O)C(CC)(CC)CCCCSC#N.
What is the InChIKey of ethyl 2,2-diethyl-6-thiocyanatohexanoate?
The InChIKey is AXEHPJBCDKUBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-4-13(5-2,12(15)16-6-3)9-7-8-10-17-11-14/h4-10H2,1-3H3.
What are the key properties of ethyl 2,2-diethyl-6-thiocyanatohexanoate?
ethyl 2,2-diethyl-6-thiocyanatohexanoate has a molecular weight of 257.40 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-diethyl-6-thiocyanatohexanoate is sourced from PubChem (CID 10563119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).