4-(4-tert-butylphenoxy)butyl thiocyanate

C15H21NOS — CID 2232471

IUPAC4-(4-tert-butylphenoxy)butyl thiocyanate
SMILESCC(C)(C)c1ccc(OCCCCSC#N)cc1
InChIInChI=1S/C15H21NOS/c1-15(2,3)13-6-8-14(9-7-13)17-10-4-5-11-18-12-16/h6-9H,4-5,10-11H2,1-3H3
InChIKeyLFNMAHLWPGFOQJ-UHFFFAOYSA-N
MW263.41 g/mol
LogP4.36
Rot. Bonds6

About 4-(4-tert-butylphenoxy)butyl thiocyanate

4-(4-tert-butylphenoxy)butyl thiocyanate (PubChem CID 2232471) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)butyl thiocyanate.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)butyl thiocyanate
PubChem CID2232471
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name4-(4-tert-butylphenoxy)butyl thiocyanate
SMILESCC(C)(C)c1ccc(OCCCCSC#N)cc1
InChIInChI=1S/C15H21NOS/c1-15(2,3)13-6-8-14(9-7-13)17-10-4-5-11-18-12-16/h6-9H,4-5,10-11H2,1-3H3
InChIKeyLFNMAHLWPGFOQJ-UHFFFAOYSA-N
XLogP4.36
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(4-tert-butylphenoxy)butyl thiocyanate?
The IUPAC name of 4-(4-tert-butylphenoxy)butyl thiocyanate (CID 2232471) is 4-(4-tert-butylphenoxy)butyl thiocyanate.
What is the SMILES notation for 4-(4-tert-butylphenoxy)butyl thiocyanate?
The canonical SMILES for 4-(4-tert-butylphenoxy)butyl thiocyanate is CC(C)(C)c1ccc(OCCCCSC#N)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)butyl thiocyanate?
The InChIKey is LFNMAHLWPGFOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-15(2,3)13-6-8-14(9-7-13)17-10-4-5-11-18-12-16/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenoxy)butyl thiocyanate?
4-(4-tert-butylphenoxy)butyl thiocyanate has a molecular weight of 263.41 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)butyl thiocyanate is sourced from PubChem (CID 2232471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).