3-(2-methyl-4-phenoxyphenyl)butyl thiocyanate

C18H19NOS — CID 112719113

IUPAC3-(2-methyl-4-phenoxyphenyl)butyl thiocyanate
SMILESCc1cc(Oc2ccccc2)ccc1C(C)CCSC#N
InChIInChI=1S/C18H19NOS/c1-14(10-11-21-13-19)18-9-8-17(12-15(18)2)20-16-6-4-3-5-7-16/h3-9,12,14H,10-11H2,1-2H3
InChIKeyBJLZQCQNIGBIGU-UHFFFAOYSA-N
MW297.42 g/mol
LogP5.50
Rot. Bonds6

About 3-(2-methyl-4-phenoxyphenyl)butyl thiocyanate

3-(2-methyl-4-phenoxyphenyl)butyl thiocyanate (PubChem CID 112719113) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-(2-methyl-4-phenoxyphenyl)butyl thiocyanate.

Molecular Properties

Compound Name3-(2-methyl-4-phenoxyphenyl)butyl thiocyanate
PubChem CID112719113
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name3-(2-methyl-4-phenoxyphenyl)butyl thiocyanate
SMILESCc1cc(Oc2ccccc2)ccc1C(C)CCSC#N
InChIInChI=1S/C18H19NOS/c1-14(10-11-21-13-19)18-9-8-17(12-15(18)2)20-16-6-4-3-5-7-16/h3-9,12,14H,10-11H2,1-2H3
InChIKeyBJLZQCQNIGBIGU-UHFFFAOYSA-N
XLogP5.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.42
LogP ≤ 55.50
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'}

Analyze 3-(2-methyl-4-phenoxyphenyl)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-(4-phenoxyphenyl)butyl thiocyanate
CID 112719261
1-(4-bromobutan-2-yl)-2-methyl-4-phenoxybenzene
CID 83937210
3-(4-hydroxy-2-methylphenyl)butyl thiocyanate
CID 112717332
1-(2-methyl-4-phenoxyphenyl)ethanol
CID 82264634
6-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol
CID 83937319
3-(2-ethyl-4-methoxyphenyl)butyl thiocyanate
CID 112719500
3-(methylamino)-3-(2-methyl-4-phenoxyphenyl)propan-1-ol
CID 83937241
1-ethyl-4-[2-(2-methyl-4-phenoxyphenyl)propyl]triazole
CID 112719120
3-(2,3-dichlorophenyl)butyl thiocyanate
CID 112717515
4-(2-methyl-4-phenoxyphenyl)heptan-1-amine
CID 83937212
2-methyl-5-phenoxybenzonitrile
CID 156815306
2-methyl-1-[(Z)-non-6-en-4-yl]-4-phenoxybenzene
CID 83937295

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-phenoxyphenyl)butyl thiocyanate?
The IUPAC name of 3-(2-methyl-4-phenoxyphenyl)butyl thiocyanate (CID 112719113) is 3-(2-methyl-4-phenoxyphenyl)butyl thiocyanate.
What is the SMILES notation for 3-(2-methyl-4-phenoxyphenyl)butyl thiocyanate?
The canonical SMILES for 3-(2-methyl-4-phenoxyphenyl)butyl thiocyanate is Cc1cc(Oc2ccccc2)ccc1C(C)CCSC#N.
What is the InChIKey of 3-(2-methyl-4-phenoxyphenyl)butyl thiocyanate?
The InChIKey is BJLZQCQNIGBIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS/c1-14(10-11-21-13-19)18-9-8-17(12-15(18)2)20-16-6-4-3-5-7-16/h3-9,12,14H,10-11H2,1-2H3.
What are the key properties of 3-(2-methyl-4-phenoxyphenyl)butyl thiocyanate?
3-(2-methyl-4-phenoxyphenyl)butyl thiocyanate has a molecular weight of 297.42 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-phenoxyphenyl)butyl thiocyanate is sourced from PubChem (CID 112719113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).