ethyl 2,2-diethyl-5-thiocyanatopentanoate

C12H21NO2S — CID 10657882

IUPACethyl 2,2-diethyl-5-thiocyanatopentanoate
SMILESCCOC(=O)C(CC)(CC)CCCSC#N
InChIInChI=1S/C12H21NO2S/c1-4-12(5-2,11(14)15-6-3)8-7-9-16-10-13/h4-9H2,1-3H3
InChIKeyMGXSCHLFGHUUGX-UHFFFAOYSA-N
MW243.37 g/mol
LogP3.35
Rot. Bonds8

About ethyl 2,2-diethyl-5-thiocyanatopentanoate

ethyl 2,2-diethyl-5-thiocyanatopentanoate (PubChem CID 10657882) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is ethyl 2,2-diethyl-5-thiocyanatopentanoate.

Molecular Properties

Compound Nameethyl 2,2-diethyl-5-thiocyanatopentanoate
PubChem CID10657882
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Nameethyl 2,2-diethyl-5-thiocyanatopentanoate
SMILESCCOC(=O)C(CC)(CC)CCCSC#N
InChIInChI=1S/C12H21NO2S/c1-4-12(5-2,11(14)15-6-3)8-7-9-16-10-13/h4-9H2,1-3H3
InChIKeyMGXSCHLFGHUUGX-UHFFFAOYSA-N
XLogP3.35
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 53.35
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-6-thiocyanohexanate
CID 10563119
[2-Ethyl-2-(thiocyanatomethyl)butyl] acetate
CID 10584797
Ethyl 2,2-dimethyl-4-thiocyanobutyrate
CID 10655699
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
3-Methylsulfanylpropyl 1-ethylcyclobutane-1-carboxylate
CID 69830174
(2R,4R)-2-tert-butyl-4-ethyl-4-propyl-1,3-oxathiolan-5-one
CID 70931510
2-(Trimethyl-lambda4-sulfanyl)ethyl 2,2,4-trimethylpentanoate
CID 89554179
3-(3-Methylsulfanylpropanoyloxy)propyl 4,4-dimethylpentanoate
CID 89594966
ethyl (R)-2-(2-(acetylthio)ethyl)valerate
CID 90429902

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-diethyl-5-thiocyanatopentanoate?
The IUPAC name of ethyl 2,2-diethyl-5-thiocyanatopentanoate (CID 10657882) is ethyl 2,2-diethyl-5-thiocyanatopentanoate.
What is the SMILES notation for ethyl 2,2-diethyl-5-thiocyanatopentanoate?
The canonical SMILES for ethyl 2,2-diethyl-5-thiocyanatopentanoate is CCOC(=O)C(CC)(CC)CCCSC#N.
What is the InChIKey of ethyl 2,2-diethyl-5-thiocyanatopentanoate?
The InChIKey is MGXSCHLFGHUUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-4-12(5-2,11(14)15-6-3)8-7-9-16-10-13/h4-9H2,1-3H3.
What are the key properties of ethyl 2,2-diethyl-5-thiocyanatopentanoate?
ethyl 2,2-diethyl-5-thiocyanatopentanoate has a molecular weight of 243.37 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-diethyl-5-thiocyanatopentanoate is sourced from PubChem (CID 10657882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).