2,2-dimethylpropyl thiocyanate

C6H11NS — CID 12714162

IUPAC2,2-dimethylpropyl thiocyanate
SMILESCC(C)(C)CSC#N
InChIInChI=1S/C6H11NS/c1-6(2,3)4-8-5-7/h4H2,1-3H3
InChIKeyBKWKPPITRXDUHW-UHFFFAOYSA-N
MW129.23 g/mol
LogP2.25
Rot. Bonds1

About 2,2-dimethylpropyl thiocyanate

2,2-dimethylpropyl thiocyanate (PubChem CID 12714162) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 2,2-dimethylpropyl thiocyanate.

Molecular Properties

Compound Name2,2-dimethylpropyl thiocyanate
PubChem CID12714162
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name2,2-dimethylpropyl thiocyanate
SMILESCC(C)(C)CSC#N
InChIInChI=1S/C6H11NS/c1-6(2,3)4-8-5-7/h4H2,1-3H3
InChIKeyBKWKPPITRXDUHW-UHFFFAOYSA-N
XLogP2.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2-dimethylpropyl thiocyanate?
The IUPAC name of 2,2-dimethylpropyl thiocyanate (CID 12714162) is 2,2-dimethylpropyl thiocyanate.
What is the SMILES notation for 2,2-dimethylpropyl thiocyanate?
The canonical SMILES for 2,2-dimethylpropyl thiocyanate is CC(C)(C)CSC#N.
What is the InChIKey of 2,2-dimethylpropyl thiocyanate?
The InChIKey is BKWKPPITRXDUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c1-6(2,3)4-8-5-7/h4H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl thiocyanate?
2,2-dimethylpropyl thiocyanate has a molecular weight of 129.23 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl thiocyanate is sourced from PubChem (CID 12714162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).