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

C16H23NOS — CID 112719072

IUPAC[3-(3-tert-butyl-4-methoxyphenyl)-2-methylpropyl] thiocyanate
SMILESCOc1ccc(CC(C)CSC#N)cc1C(C)(C)C
InChIInChI=1S/C16H23NOS/c1-12(10-19-11-17)8-13-6-7-15(18-5)14(9-13)16(2,3)4/h6-7,9,12H,8,10H2,1-5H3
InChIKeyLMKCGFWTJAYEPE-UHFFFAOYSA-N
MW277.43 g/mol
LogP4.39
Rot. Bonds5

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

[3-(3-tert-butyl-4-methoxyphenyl)-2-methylpropyl] thiocyanate (PubChem CID 112719072) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is [3-(3-tert-butyl-4-methoxyphenyl)-2-methylpropyl] thiocyanate.

Molecular Properties

Compound Name[3-(3-tert-butyl-4-methoxyphenyl)-2-methylpropyl] thiocyanate
PubChem CID112719072
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name[3-(3-tert-butyl-4-methoxyphenyl)-2-methylpropyl] thiocyanate
SMILESCOc1ccc(CC(C)CSC#N)cc1C(C)(C)C
InChIInChI=1S/C16H23NOS/c1-12(10-19-11-17)8-13-6-7-15(18-5)14(9-13)16(2,3)4/h6-7,9,12H,8,10H2,1-5H3
InChIKeyLMKCGFWTJAYEPE-UHFFFAOYSA-N
XLogP4.39
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-methylpropyl] thiocyanate
CID 112718833
3-(3-tert-butyl-4-methoxyphenyl)propanenitrile
CID 82471944
1-amino-3-(3-tert-butyl-4-methoxyphenyl)propan-2-ol
CID 116859135
2-amino-3-(3-tert-butyl-4-methoxyphenyl)propanamide
CID 116850832
[3-(5-chloro-2,4-dimethoxyphenyl)-2-methylpropyl] thiocyanate
CID 112719666
[3-(2-hydroxy-3-methoxyphenyl)-2-methylpropyl] thiocyanate
CID 112718399
2-[(3-tert-butyl-4-methoxyphenyl)methyl]butanoic acid
CID 116930605
4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene
CID 82488264
5-(3-tert-butyl-4-methoxyphenyl)pentane-2,3-diol
CID 83936813
2-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]guanidine
CID 112518697
1-[(3-tert-butyl-4-methoxyanilino)methyl]cyclopropane-1-carbonitrile
CID 115241931
2-(3-tert-butyl-4-methoxyphenyl)ethylhydrazine
CID 94684195

Frequently Asked Questions

What is the IUPAC name of [3-(3-tert-butyl-4-methoxyphenyl)-2-methylpropyl] thiocyanate?
The IUPAC name of [3-(3-tert-butyl-4-methoxyphenyl)-2-methylpropyl] thiocyanate (CID 112719072) is [3-(3-tert-butyl-4-methoxyphenyl)-2-methylpropyl] thiocyanate.
What is the SMILES notation for [3-(3-tert-butyl-4-methoxyphenyl)-2-methylpropyl] thiocyanate?
The canonical SMILES for [3-(3-tert-butyl-4-methoxyphenyl)-2-methylpropyl] thiocyanate is COc1ccc(CC(C)CSC#N)cc1C(C)(C)C.
What is the InChIKey of [3-(3-tert-butyl-4-methoxyphenyl)-2-methylpropyl] thiocyanate?
The InChIKey is LMKCGFWTJAYEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-12(10-19-11-17)8-13-6-7-15(18-5)14(9-13)16(2,3)4/h6-7,9,12H,8,10H2,1-5H3.
What are the key properties of [3-(3-tert-butyl-4-methoxyphenyl)-2-methylpropyl] thiocyanate?
[3-(3-tert-butyl-4-methoxyphenyl)-2-methylpropyl] thiocyanate has a molecular weight of 277.43 g/mol, XLogP of 4.39, 5 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-methoxyphenyl)-2-methylpropyl] thiocyanate is sourced from PubChem (CID 112719072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).