[3-(2-hydroxy-3-methoxyphenyl)-2-methylpropyl] thiocyanate

C12H15NO2S — CID 112718399

IUPAC[3-(2-hydroxy-3-methoxyphenyl)-2-methylpropyl] thiocyanate
SMILESCOc1cccc(CC(C)CSC#N)c1O
InChIInChI=1S/C12H15NO2S/c1-9(7-16-8-13)6-10-4-3-5-11(15-2)12(10)14/h3-5,9,14H,6-7H2,1-2H3
InChIKeyLFGXJHRHEGZPBI-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.79
Rot. Bonds5

About [3-(2-hydroxy-3-methoxyphenyl)-2-methylpropyl] thiocyanate

[3-(2-hydroxy-3-methoxyphenyl)-2-methylpropyl] thiocyanate (PubChem CID 112718399) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is [3-(2-hydroxy-3-methoxyphenyl)-2-methylpropyl] thiocyanate.

Molecular Properties

Compound Name[3-(2-hydroxy-3-methoxyphenyl)-2-methylpropyl] thiocyanate
PubChem CID112718399
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name[3-(2-hydroxy-3-methoxyphenyl)-2-methylpropyl] thiocyanate
SMILESCOc1cccc(CC(C)CSC#N)c1O
InChIInChI=1S/C12H15NO2S/c1-9(7-16-8-13)6-10-4-3-5-11(15-2)12(10)14/h3-5,9,14H,6-7H2,1-2H3
InChIKeyLFGXJHRHEGZPBI-UHFFFAOYSA-N
XLogP2.79
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-methoxy-6-methylphenyl)-2-methylpropyl] thiocyanate
CID 112717426
3-(2-hydroxy-3-methoxyphenyl)propyl thiocyanate
CID 112718411
2-methoxy-6-(2-methylpent-3-ynyl)phenol
CID 83930653
2-methoxy-6-(2-sulfanylpropyl)phenol
CID 137432074
2-methoxy-6-(2-methylhex-3-ynyl)phenol
CID 83930654
[3-(5-chloro-2,4-dimethoxyphenyl)-2-methylpropyl] thiocyanate
CID 112719666
2-methoxy-6-[2-(methylamino)propyl]phenol
CID 68884486
[3-(3-bromo-2-methylphenyl)-2-methylpropyl] thiocyanate
CID 112717639
2-(3-hydroxy-2-phenylsulfanylpropyl)-6-methoxyphenol
CID 14468411
2-methoxy-6-(phosphanylmethyl)phenol
CID 155024507
3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile
CID 28728331
ethyl 10-(2-hydroxy-3-methoxyphenyl)-9-methyldecanoate
CID 166812215

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxy-3-methoxyphenyl)-2-methylpropyl] thiocyanate?
The IUPAC name of [3-(2-hydroxy-3-methoxyphenyl)-2-methylpropyl] thiocyanate (CID 112718399) is [3-(2-hydroxy-3-methoxyphenyl)-2-methylpropyl] thiocyanate.
What is the SMILES notation for [3-(2-hydroxy-3-methoxyphenyl)-2-methylpropyl] thiocyanate?
The canonical SMILES for [3-(2-hydroxy-3-methoxyphenyl)-2-methylpropyl] thiocyanate is COc1cccc(CC(C)CSC#N)c1O.
What is the InChIKey of [3-(2-hydroxy-3-methoxyphenyl)-2-methylpropyl] thiocyanate?
The InChIKey is LFGXJHRHEGZPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-9(7-16-8-13)6-10-4-3-5-11(15-2)12(10)14/h3-5,9,14H,6-7H2,1-2H3.
What are the key properties of [3-(2-hydroxy-3-methoxyphenyl)-2-methylpropyl] thiocyanate?
[3-(2-hydroxy-3-methoxyphenyl)-2-methylpropyl] thiocyanate has a molecular weight of 237.32 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxy-3-methoxyphenyl)-2-methylpropyl] thiocyanate is sourced from PubChem (CID 112718399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).