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

C9H15NO2S — CID 54099189

IUPAC[2-methyl-2-(thiocyanatomethyl)butyl] acetate
SMILESCCC(C)(COC(C)=O)CSC#N
InChIInChI=1S/C9H15NO2S/c1-4-9(3,6-13-7-10)5-12-8(2)11/h4-6H2,1-3H3
InChIKeyMZIPMSCJBPNBIO-UHFFFAOYSA-N
MW201.29 g/mol
LogP2.18
Rot. Bonds5

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

[2-methyl-2-(thiocyanatomethyl)butyl] acetate (PubChem CID 54099189) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is [2-methyl-2-(thiocyanatomethyl)butyl] acetate.

Molecular Properties

Compound Name[2-methyl-2-(thiocyanatomethyl)butyl] acetate
PubChem CID54099189
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name[2-methyl-2-(thiocyanatomethyl)butyl] acetate
SMILESCCC(C)(COC(C)=O)CSC#N
InChIInChI=1S/C9H15NO2S/c1-4-9(3,6-13-7-10)5-12-8(2)11/h4-6H2,1-3H3
InChIKeyMZIPMSCJBPNBIO-UHFFFAOYSA-N
XLogP2.18
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-methyl-2-(thiocyanatomethyl)butyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(thiocyanatomethyl)butyl] acetate?
The IUPAC name of [2-methyl-2-(thiocyanatomethyl)butyl] acetate (CID 54099189) is [2-methyl-2-(thiocyanatomethyl)butyl] acetate.
What is the SMILES notation for [2-methyl-2-(thiocyanatomethyl)butyl] acetate?
The canonical SMILES for [2-methyl-2-(thiocyanatomethyl)butyl] acetate is CCC(C)(COC(C)=O)CSC#N.
What is the InChIKey of [2-methyl-2-(thiocyanatomethyl)butyl] acetate?
The InChIKey is MZIPMSCJBPNBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-4-9(3,6-13-7-10)5-12-8(2)11/h4-6H2,1-3H3.
What are the key properties of [2-methyl-2-(thiocyanatomethyl)butyl] acetate?
[2-methyl-2-(thiocyanatomethyl)butyl] acetate has a molecular weight of 201.29 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(thiocyanatomethyl)butyl] acetate is sourced from PubChem (CID 54099189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).