3-(4-ethoxy-2,3-dimethylphenyl)propyl thiocyanate

C14H19NOS — CID 112719350

IUPAC3-(4-ethoxy-2,3-dimethylphenyl)propyl thiocyanate
SMILESCCOc1ccc(CCCSC#N)c(C)c1C
InChIInChI=1S/C14H19NOS/c1-4-16-14-8-7-13(11(2)12(14)3)6-5-9-17-10-15/h7-8H,4-6,9H2,1-3H3
InChIKeyHMYGTSBWEISCBK-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.85
Rot. Bonds6

About 3-(4-ethoxy-2,3-dimethylphenyl)propyl thiocyanate

3-(4-ethoxy-2,3-dimethylphenyl)propyl thiocyanate (PubChem CID 112719350) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-(4-ethoxy-2,3-dimethylphenyl)propyl thiocyanate.

Molecular Properties

Compound Name3-(4-ethoxy-2,3-dimethylphenyl)propyl thiocyanate
PubChem CID112719350
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name3-(4-ethoxy-2,3-dimethylphenyl)propyl thiocyanate
SMILESCCOc1ccc(CCCSC#N)c(C)c1C
InChIInChI=1S/C14H19NOS/c1-4-16-14-8-7-13(11(2)12(14)3)6-5-9-17-10-15/h7-8H,4-6,9H2,1-3H3
InChIKeyHMYGTSBWEISCBK-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
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

6-(4-ethoxy-2,3-dimethylphenyl)hexan-3-amine
CID 83939848
3-(3,5-dichloro-2-ethoxyphenyl)propyl thiocyanate
CID 112719473
3-(4-ethoxy-2,3-dimethylphenyl)propanethioamide
CID 83939838
1-(4-ethoxy-2,3-dimethylphenyl)hexane-3,4-diol
CID 83939907
3-[2-methoxy-5-(trifluoromethyl)phenyl]propyl thiocyanate
CID 112717086
3-(4-ethoxy-2,3,6-trimethylphenyl)pentyl thiocyanate
CID 112719312
3-(3,4-diethoxyphenyl)butyl thiocyanate
CID 112717384
3-(2-chloro-4,5-dimethoxyphenyl)propyl thiocyanate
CID 112719690
3-(5-chloro-2-ethoxyphenyl)butyl thiocyanate
CID 112718719
3-ethoxy-7-ethyl-4,6-dimethyldibenzothiophene
CID 118460480
6-amino-3-ethoxy-2-methylbenzonitrile
CID 82014812
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propyl thiocyanate
CID 112719246

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-2,3-dimethylphenyl)propyl thiocyanate?
The IUPAC name of 3-(4-ethoxy-2,3-dimethylphenyl)propyl thiocyanate (CID 112719350) is 3-(4-ethoxy-2,3-dimethylphenyl)propyl thiocyanate.
What is the SMILES notation for 3-(4-ethoxy-2,3-dimethylphenyl)propyl thiocyanate?
The canonical SMILES for 3-(4-ethoxy-2,3-dimethylphenyl)propyl thiocyanate is CCOc1ccc(CCCSC#N)c(C)c1C.
What is the InChIKey of 3-(4-ethoxy-2,3-dimethylphenyl)propyl thiocyanate?
The InChIKey is HMYGTSBWEISCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-4-16-14-8-7-13(11(2)12(14)3)6-5-9-17-10-15/h7-8H,4-6,9H2,1-3H3.
What are the key properties of 3-(4-ethoxy-2,3-dimethylphenyl)propyl thiocyanate?
3-(4-ethoxy-2,3-dimethylphenyl)propyl thiocyanate has a molecular weight of 249.38 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-2,3-dimethylphenyl)propyl thiocyanate is sourced from PubChem (CID 112719350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).