3-(3,4-diethoxyphenyl)butyl thiocyanate

C15H21NO2S — CID 112717384

IUPAC3-(3,4-diethoxyphenyl)butyl thiocyanate
SMILESCCOc1ccc(C(C)CCSC#N)cc1OCC
InChIInChI=1S/C15H21NO2S/c1-4-17-14-7-6-13(10-15(14)18-5-2)12(3)8-9-19-11-16/h6-7,10,12H,4-5,8-9H2,1-3H3
InChIKeyREACYCBTYBOAAL-UHFFFAOYSA-N
MW279.40 g/mol
LogP4.19
Rot. Bonds8

About 3-(3,4-diethoxyphenyl)butyl thiocyanate

3-(3,4-diethoxyphenyl)butyl thiocyanate (PubChem CID 112717384) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 3-(3,4-diethoxyphenyl)butyl thiocyanate.

Molecular Properties

Compound Name3-(3,4-diethoxyphenyl)butyl thiocyanate
PubChem CID112717384
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name3-(3,4-diethoxyphenyl)butyl thiocyanate
SMILESCCOc1ccc(C(C)CCSC#N)cc1OCC
InChIInChI=1S/C15H21NO2S/c1-4-17-14-7-6-13(10-15(14)18-5-2)12(3)8-9-19-11-16/h6-7,10,12H,4-5,8-9H2,1-3H3
InChIKeyREACYCBTYBOAAL-UHFFFAOYSA-N
XLogP4.19
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3,4-diethoxyphenyl)butyl thiocyanate with MolForge

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

Launch Full Analysis

Related Compounds

3-(5-chloro-2-ethoxyphenyl)butyl thiocyanate
CID 112718719
3-(3-ethoxy-4-methoxyphenyl)butanenitrile
CID 135293000
3-(4-fluorophenyl)butyl thiocyanate
CID 112718460
3-(4-propylphenyl)butyl thiocyanate
CID 112717122
3-(3-ethoxy-4-methoxyphenyl)butan-1-amine
CID 116989291
3-(4-ethoxy-3-methoxyphenyl)butane-1-thiol
CID 83938307
3-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl thiocyanate
CID 112717036
3-(4-phenoxyphenyl)butyl thiocyanate
CID 112719261
6-(4-ethoxy-3-methoxyphenyl)heptan-3-amine
CID 83938317
4-(1-chloro-3-methylbutyl)-1,2-diethoxybenzene
CID 63433848
5-(4-ethoxy-3-methoxyphenyl)hexan-2-one
CID 83938305
1-amino-4-(3,4-diethoxyphenyl)pentan-2-ol
CID 83923626

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diethoxyphenyl)butyl thiocyanate?
The IUPAC name of 3-(3,4-diethoxyphenyl)butyl thiocyanate (CID 112717384) is 3-(3,4-diethoxyphenyl)butyl thiocyanate.
What is the SMILES notation for 3-(3,4-diethoxyphenyl)butyl thiocyanate?
The canonical SMILES for 3-(3,4-diethoxyphenyl)butyl thiocyanate is CCOc1ccc(C(C)CCSC#N)cc1OCC.
What is the InChIKey of 3-(3,4-diethoxyphenyl)butyl thiocyanate?
The InChIKey is REACYCBTYBOAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-4-17-14-7-6-13(10-15(14)18-5-2)12(3)8-9-19-11-16/h6-7,10,12H,4-5,8-9H2,1-3H3.
What are the key properties of 3-(3,4-diethoxyphenyl)butyl thiocyanate?
3-(3,4-diethoxyphenyl)butyl thiocyanate has a molecular weight of 279.40 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diethoxyphenyl)butyl thiocyanate is sourced from PubChem (CID 112717384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).