[1-(thiocyanatomethyl)cyclohexyl]methyl acetate

C11H17NO2S — CID 10704503

IUPAC[1-(thiocyanatomethyl)cyclohexyl]methyl acetate
SMILESCC(=O)OCC1(CSC#N)CCCCC1
InChIInChI=1S/C11H17NO2S/c1-10(13)14-7-11(8-15-9-12)5-3-2-4-6-11/h2-8H2,1H3
InChIKeyPGJGLPYXAGNILM-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.71
Rot. Bonds4

About [1-(thiocyanatomethyl)cyclohexyl]methyl acetate

[1-(thiocyanatomethyl)cyclohexyl]methyl acetate (PubChem CID 10704503) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is [1-(thiocyanatomethyl)cyclohexyl]methyl acetate.

Molecular Properties

Compound Name[1-(thiocyanatomethyl)cyclohexyl]methyl acetate
PubChem CID10704503
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name[1-(thiocyanatomethyl)cyclohexyl]methyl acetate
SMILESCC(=O)OCC1(CSC#N)CCCCC1
InChIInChI=1S/C11H17NO2S/c1-10(13)14-7-11(8-15-9-12)5-3-2-4-6-11/h2-8H2,1H3
InChIKeyPGJGLPYXAGNILM-UHFFFAOYSA-N
XLogP2.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(thiocyanatomethyl)cyclohexyl]methyl acetate?
The IUPAC name of [1-(thiocyanatomethyl)cyclohexyl]methyl acetate (CID 10704503) is [1-(thiocyanatomethyl)cyclohexyl]methyl acetate.
What is the SMILES notation for [1-(thiocyanatomethyl)cyclohexyl]methyl acetate?
The canonical SMILES for [1-(thiocyanatomethyl)cyclohexyl]methyl acetate is CC(=O)OCC1(CSC#N)CCCCC1.
What is the InChIKey of [1-(thiocyanatomethyl)cyclohexyl]methyl acetate?
The InChIKey is PGJGLPYXAGNILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-10(13)14-7-11(8-15-9-12)5-3-2-4-6-11/h2-8H2,1H3.
What are the key properties of [1-(thiocyanatomethyl)cyclohexyl]methyl acetate?
[1-(thiocyanatomethyl)cyclohexyl]methyl acetate has a molecular weight of 227.33 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(thiocyanatomethyl)cyclohexyl]methyl acetate is sourced from PubChem (CID 10704503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).