[3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-methylpropyl] thiocyanate

C19H29NOS — CID 112718833

IUPAC[3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-methylpropyl] thiocyanate
SMILESCC(C)COc1ccc(CC(C)CSC#N)cc1C(C)(C)C
InChIInChI=1S/C19H29NOS/c1-14(2)11-21-18-8-7-16(9-15(3)12-22-13-20)10-17(18)19(4,5)6/h7-8,10,14-15H,9,11-12H2,1-6H3
InChIKeyRHJABBGVWSZZFB-UHFFFAOYSA-N
MW319.51 g/mol
LogP5.41
Rot. Bonds7

About [3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-methylpropyl] thiocyanate

[3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-methylpropyl] thiocyanate (PubChem CID 112718833) has the molecular formula C19H29NOS and a molecular weight of 319.51 g/mol. Its IUPAC name is [3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-methylpropyl] thiocyanate.

Molecular Properties

Compound Name[3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-methylpropyl] thiocyanate
PubChem CID112718833
Molecular FormulaC19H29NOS
Molecular Weight319.51 g/mol
Exact Mass319.20
IUPAC Name[3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-methylpropyl] thiocyanate
SMILESCC(C)COc1ccc(CC(C)CSC#N)cc1C(C)(C)C
InChIInChI=1S/C19H29NOS/c1-14(2)11-21-18-8-7-16(9-15(3)12-22-13-20)10-17(18)19(4,5)6/h7-8,10,14-15H,9,11-12H2,1-6H3
InChIKeyRHJABBGVWSZZFB-UHFFFAOYSA-N
XLogP5.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.51
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-methylpropyl] 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-(3-tert-butyl-4-methoxyphenyl)-2-methylpropyl] thiocyanate
CID 112719072
3-tert-butyl-4-(2-methylpropoxy)benzonitrile
CID 82263936
2-tert-butyl-4-[(Z)-2-methylhex-3-enyl]-1-(2-methylpropoxy)benzene
CID 83934613
1-[3-tert-butyl-4-(2-methylpropoxy)phenyl]propan-1-amine
CID 82263941
5-(2-tert-butyl-4-ethylphenoxy)pentanenitrile
CID 60673937
4-(3-tert-butyl-4-ethoxyphenyl)butanenitrile
CID 83934358
2-[(2-tert-butyl-4-ethylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366667
1-(2-tert-butyl-4-prop-2-enylphenoxy)propan-2-amine
CID 67800851
1-(3-tert-butyl-4-ethoxyphenyl)butan-2-amine
CID 170889673
2-tert-butyl-1-ethoxy-4-[(Z)-2-methylhex-3-enyl]benzene
CID 83934383
1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine
CID 55205483
2-tert-butyl-4-hept-1-yn-4-yl-1-(2-methylpropoxy)benzene
CID 83934601

Frequently Asked Questions

What is the IUPAC name of [3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-methylpropyl] thiocyanate?
The IUPAC name of [3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-methylpropyl] thiocyanate (CID 112718833) is [3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-methylpropyl] thiocyanate.
What is the SMILES notation for [3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-methylpropyl] thiocyanate?
The canonical SMILES for [3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-methylpropyl] thiocyanate is CC(C)COc1ccc(CC(C)CSC#N)cc1C(C)(C)C.
What is the InChIKey of [3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-methylpropyl] thiocyanate?
The InChIKey is RHJABBGVWSZZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NOS/c1-14(2)11-21-18-8-7-16(9-15(3)12-22-13-20)10-17(18)19(4,5)6/h7-8,10,14-15H,9,11-12H2,1-6H3.
What are the key properties of [3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-methylpropyl] thiocyanate?
[3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-methylpropyl] thiocyanate has a molecular weight of 319.51 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-methylpropyl] thiocyanate is sourced from PubChem (CID 112718833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).