ethyl 2,2-dimethyl-6-thiocyanatohexanoate

C11H19NO2S — CID 10489600

IUPACethyl 2,2-dimethyl-6-thiocyanatohexanoate
SMILESCCOC(=O)C(C)(C)CCCCSC#N
InChIInChI=1S/C11H19NO2S/c1-4-14-10(13)11(2,3)7-5-6-8-15-9-12/h4-8H2,1-3H3
InChIKeyDEEAZXVXSQTHKS-UHFFFAOYSA-N
MW229.34 g/mol
LogP2.96
Rot. Bonds7

About ethyl 2,2-dimethyl-6-thiocyanatohexanoate

ethyl 2,2-dimethyl-6-thiocyanatohexanoate (PubChem CID 10489600) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-6-thiocyanatohexanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-6-thiocyanatohexanoate
PubChem CID10489600
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Nameethyl 2,2-dimethyl-6-thiocyanatohexanoate
SMILESCCOC(=O)C(C)(C)CCCCSC#N
InChIInChI=1S/C11H19NO2S/c1-4-14-10(13)11(2,3)7-5-6-8-15-9-12/h4-8H2,1-3H3
InChIKeyDEEAZXVXSQTHKS-UHFFFAOYSA-N
XLogP2.96
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-6-thiocyanatohexanoate?
The IUPAC name of ethyl 2,2-dimethyl-6-thiocyanatohexanoate (CID 10489600) is ethyl 2,2-dimethyl-6-thiocyanatohexanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-6-thiocyanatohexanoate?
The canonical SMILES for ethyl 2,2-dimethyl-6-thiocyanatohexanoate is CCOC(=O)C(C)(C)CCCCSC#N.
What is the InChIKey of ethyl 2,2-dimethyl-6-thiocyanatohexanoate?
The InChIKey is DEEAZXVXSQTHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-4-14-10(13)11(2,3)7-5-6-8-15-9-12/h4-8H2,1-3H3.
What are the key properties of ethyl 2,2-dimethyl-6-thiocyanatohexanoate?
ethyl 2,2-dimethyl-6-thiocyanatohexanoate has a molecular weight of 229.34 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-6-thiocyanatohexanoate is sourced from PubChem (CID 10489600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).