[2-ethyl-2-(thiocyanatomethyl)butyl] acetate

C10H17NO2S — CID 10584797

IUPAC[2-ethyl-2-(thiocyanatomethyl)butyl] acetate
SMILESCCC(CC)(COC(C)=O)CSC#N
InChIInChI=1S/C10H17NO2S/c1-4-10(5-2,7-14-8-11)6-13-9(3)12/h4-7H2,1-3H3
InChIKeyVMJHKJZAANTJEL-UHFFFAOYSA-N
MW215.32 g/mol
LogP2.57
Rot. Bonds6

About [2-ethyl-2-(thiocyanatomethyl)butyl] acetate

[2-ethyl-2-(thiocyanatomethyl)butyl] acetate (PubChem CID 10584797) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is [2-ethyl-2-(thiocyanatomethyl)butyl] acetate.

Molecular Properties

Compound Name[2-ethyl-2-(thiocyanatomethyl)butyl] acetate
PubChem CID10584797
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name[2-ethyl-2-(thiocyanatomethyl)butyl] acetate
SMILESCCC(CC)(COC(C)=O)CSC#N
InChIInChI=1S/C10H17NO2S/c1-4-10(5-2,7-14-8-11)6-13-9(3)12/h4-7H2,1-3H3
InChIKeyVMJHKJZAANTJEL-UHFFFAOYSA-N
XLogP2.57
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 52.57
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 [2-ethyl-2-(thiocyanatomethyl)butyl] acetate?
The IUPAC name of [2-ethyl-2-(thiocyanatomethyl)butyl] acetate (CID 10584797) is [2-ethyl-2-(thiocyanatomethyl)butyl] acetate.
What is the SMILES notation for [2-ethyl-2-(thiocyanatomethyl)butyl] acetate?
The canonical SMILES for [2-ethyl-2-(thiocyanatomethyl)butyl] acetate is CCC(CC)(COC(C)=O)CSC#N.
What is the InChIKey of [2-ethyl-2-(thiocyanatomethyl)butyl] acetate?
The InChIKey is VMJHKJZAANTJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-4-10(5-2,7-14-8-11)6-13-9(3)12/h4-7H2,1-3H3.
What are the key properties of [2-ethyl-2-(thiocyanatomethyl)butyl] acetate?
[2-ethyl-2-(thiocyanatomethyl)butyl] acetate has a molecular weight of 215.32 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-2-(thiocyanatomethyl)butyl] acetate is sourced from PubChem (CID 10584797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).