3-(2-hydroxy-3-methoxyphenyl)propyl thiocyanate

C11H13NO2S — CID 112718411

IUPAC3-(2-hydroxy-3-methoxyphenyl)propyl thiocyanate
SMILESCOc1cccc(CCCSC#N)c1O
InChIInChI=1S/C11H13NO2S/c1-14-10-6-2-4-9(11(10)13)5-3-7-15-8-12/h2,4,6,13H,3,5,7H2,1H3
InChIKeyWQMHTCWRZKRDHP-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.55
Rot. Bonds5

About 3-(2-hydroxy-3-methoxyphenyl)propyl thiocyanate

3-(2-hydroxy-3-methoxyphenyl)propyl thiocyanate (PubChem CID 112718411) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 3-(2-hydroxy-3-methoxyphenyl)propyl thiocyanate.

Molecular Properties

Compound Name3-(2-hydroxy-3-methoxyphenyl)propyl thiocyanate
PubChem CID112718411
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name3-(2-hydroxy-3-methoxyphenyl)propyl thiocyanate
SMILESCOc1cccc(CCCSC#N)c1O
InChIInChI=1S/C11H13NO2S/c1-14-10-6-2-4-9(11(10)13)5-3-7-15-8-12/h2,4,6,13H,3,5,7H2,1H3
InChIKeyWQMHTCWRZKRDHP-UHFFFAOYSA-N
XLogP2.55
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
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'}

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Related Compounds

[3-(2-hydroxy-3-methoxyphenyl)-2-methylpropyl] thiocyanate
CID 112718399
2-heptadecyl-6-methoxyphenol
CID 10713705
ethane;2-methoxy-6-propylphenol
CID 142869062
2-butyl-6-methoxyphenol;4-methoxyphenol
CID 174399923
2-methoxy-6-(phosphanylmethyl)phenol
CID 155024507
3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile
CID 28728331
2-methoxy-6-(2-sulfanylpropyl)phenol
CID 137432074
2-butyl-6-(3-butyl-2-hydroxyphenoxy)phenol
CID 171777158
2-methoxy-6-(2-methylpent-3-ynyl)phenol
CID 83930653
methyl N-[2-(2-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 15659643
3-(4-ethoxy-2,3-dimethylphenyl)propyl thiocyanate
CID 112719350
2-methoxy-6-(2-methylhex-3-ynyl)phenol
CID 83930654

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3-methoxyphenyl)propyl thiocyanate?
The IUPAC name of 3-(2-hydroxy-3-methoxyphenyl)propyl thiocyanate (CID 112718411) is 3-(2-hydroxy-3-methoxyphenyl)propyl thiocyanate.
What is the SMILES notation for 3-(2-hydroxy-3-methoxyphenyl)propyl thiocyanate?
The canonical SMILES for 3-(2-hydroxy-3-methoxyphenyl)propyl thiocyanate is COc1cccc(CCCSC#N)c1O.
What is the InChIKey of 3-(2-hydroxy-3-methoxyphenyl)propyl thiocyanate?
The InChIKey is WQMHTCWRZKRDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-14-10-6-2-4-9(11(10)13)5-3-7-15-8-12/h2,4,6,13H,3,5,7H2,1H3.
What are the key properties of 3-(2-hydroxy-3-methoxyphenyl)propyl thiocyanate?
3-(2-hydroxy-3-methoxyphenyl)propyl thiocyanate has a molecular weight of 223.30 g/mol, XLogP of 2.55, 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)propyl thiocyanate is sourced from PubChem (CID 112718411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).