3-(2-ethyl-4-methoxyphenyl)butyl thiocyanate

C14H19NOS — CID 112719500

IUPAC3-(2-ethyl-4-methoxyphenyl)butyl thiocyanate
SMILESCCc1cc(OC)ccc1C(C)CCSC#N
InChIInChI=1S/C14H19NOS/c1-4-12-9-13(16-3)5-6-14(12)11(2)7-8-17-10-15/h5-6,9,11H,4,7-8H2,1-3H3
InChIKeyPKLAGMATLXUGAZ-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.97
Rot. Bonds6

About 3-(2-ethyl-4-methoxyphenyl)butyl thiocyanate

3-(2-ethyl-4-methoxyphenyl)butyl thiocyanate (PubChem CID 112719500) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-(2-ethyl-4-methoxyphenyl)butyl thiocyanate.

Molecular Properties

Compound Name3-(2-ethyl-4-methoxyphenyl)butyl thiocyanate
PubChem CID112719500
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name3-(2-ethyl-4-methoxyphenyl)butyl thiocyanate
SMILESCCc1cc(OC)ccc1C(C)CCSC#N
InChIInChI=1S/C14H19NOS/c1-4-12-9-13(16-3)5-6-14(12)11(2)7-8-17-10-15/h5-6,9,11H,4,7-8H2,1-3H3
InChIKeyPKLAGMATLXUGAZ-UHFFFAOYSA-N
XLogP3.97
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.97
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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Related Compounds

1-(4-bromobutan-2-yl)-2-ethyl-4-methoxybenzene
CID 83941514
3-(2,5-diethylphenyl)butyl thiocyanate
CID 112717069
3-(2-ethyl-4-propoxyphenyl)pentyl thiocyanate
CID 112719526
4-(4-ethoxy-2-ethylphenyl)pentanenitrile
CID 83941706
3-(2-methyl-4-phenoxyphenyl)butyl thiocyanate
CID 112719113
3-(4-hydroxy-2-methylphenyl)butyl thiocyanate
CID 112717332
3-(3,4-diethoxyphenyl)butyl thiocyanate
CID 112717384
2-ethyl-1-hept-1-yn-4-yl-4-methoxybenzene
CID 83941588
3-(4-phenoxyphenyl)butyl thiocyanate
CID 112719261
4-(2-ethyl-4-methoxyphenyl)heptan-1-amine
CID 83941516
3-(2,3-dichlorophenyl)butyl thiocyanate
CID 112717515
3-(2-methoxy-5-methylphenyl)pentyl thiocyanate
CID 112718692

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-4-methoxyphenyl)butyl thiocyanate?
The IUPAC name of 3-(2-ethyl-4-methoxyphenyl)butyl thiocyanate (CID 112719500) is 3-(2-ethyl-4-methoxyphenyl)butyl thiocyanate.
What is the SMILES notation for 3-(2-ethyl-4-methoxyphenyl)butyl thiocyanate?
The canonical SMILES for 3-(2-ethyl-4-methoxyphenyl)butyl thiocyanate is CCc1cc(OC)ccc1C(C)CCSC#N.
What is the InChIKey of 3-(2-ethyl-4-methoxyphenyl)butyl thiocyanate?
The InChIKey is PKLAGMATLXUGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-4-12-9-13(16-3)5-6-14(12)11(2)7-8-17-10-15/h5-6,9,11H,4,7-8H2,1-3H3.
What are the key properties of 3-(2-ethyl-4-methoxyphenyl)butyl thiocyanate?
3-(2-ethyl-4-methoxyphenyl)butyl thiocyanate has a molecular weight of 249.38 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-4-methoxyphenyl)butyl thiocyanate is sourced from PubChem (CID 112719500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).