3-[2-methoxy-5-(trifluoromethyl)phenyl]propyl thiocyanate

C12H12F3NOS — CID 112717086

IUPAC3-[2-methoxy-5-(trifluoromethyl)phenyl]propyl thiocyanate
SMILESCOc1ccc(C(F)(F)F)cc1CCCSC#N
InChIInChI=1S/C12H12F3NOS/c1-17-11-5-4-10(12(13,14)15)7-9(11)3-2-6-18-8-16/h4-5,7H,2-3,6H2,1H3
InChIKeyOFYAQCOUJQQYMA-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.86
Rot. Bonds5

About 3-[2-methoxy-5-(trifluoromethyl)phenyl]propyl thiocyanate

3-[2-methoxy-5-(trifluoromethyl)phenyl]propyl thiocyanate (PubChem CID 112717086) has the molecular formula C12H12F3NOS and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-[2-methoxy-5-(trifluoromethyl)phenyl]propyl thiocyanate.

Molecular Properties

Compound Name3-[2-methoxy-5-(trifluoromethyl)phenyl]propyl thiocyanate
PubChem CID112717086
Molecular FormulaC12H12F3NOS
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Name3-[2-methoxy-5-(trifluoromethyl)phenyl]propyl thiocyanate
SMILESCOc1ccc(C(F)(F)F)cc1CCCSC#N
InChIInChI=1S/C12H12F3NOS/c1-17-11-5-4-10(12(13,14)15)7-9(11)3-2-6-18-8-16/h4-5,7H,2-3,6H2,1H3
InChIKeyOFYAQCOUJQQYMA-UHFFFAOYSA-N
XLogP3.86
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.86
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'}

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Related Compounds

5-[2-methoxy-5-(trifluoromethyl)phenyl]pentan-2-one
CID 83921023
4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262809
3-(2-chloro-4,5-dimethoxyphenyl)propyl thiocyanate
CID 112719690
2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376
4-(5-tert-butyl-2-methoxyphenyl)butan-1-amine
CID 93185561
2-[2-(2-methoxyphenyl)-4-(trifluoromethyl)phenyl]acetonitrile
CID 172650232
N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 134817377
5-[2-methoxy-4-(trifluoromethyl)phenyl]pentan-2-one
CID 83921366
3-[2-propoxy-5-(trifluoromethyl)phenyl]propane-1-thiol
CID 83921271
4-[2-methoxy-4-(trifluoromethyl)phenyl]butanethioamide
CID 83921419
2-ethynyl-1-methoxy-4-(trifluoromethyl)benzene
CID 138985776
3-(3,5-ditert-butyl-4-methoxyphenyl)propyl thiocyanate
CID 112719238

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-5-(trifluoromethyl)phenyl]propyl thiocyanate?
The IUPAC name of 3-[2-methoxy-5-(trifluoromethyl)phenyl]propyl thiocyanate (CID 112717086) is 3-[2-methoxy-5-(trifluoromethyl)phenyl]propyl thiocyanate.
What is the SMILES notation for 3-[2-methoxy-5-(trifluoromethyl)phenyl]propyl thiocyanate?
The canonical SMILES for 3-[2-methoxy-5-(trifluoromethyl)phenyl]propyl thiocyanate is COc1ccc(C(F)(F)F)cc1CCCSC#N.
What is the InChIKey of 3-[2-methoxy-5-(trifluoromethyl)phenyl]propyl thiocyanate?
The InChIKey is OFYAQCOUJQQYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NOS/c1-17-11-5-4-10(12(13,14)15)7-9(11)3-2-6-18-8-16/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 3-[2-methoxy-5-(trifluoromethyl)phenyl]propyl thiocyanate?
3-[2-methoxy-5-(trifluoromethyl)phenyl]propyl thiocyanate has a molecular weight of 275.30 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-5-(trifluoromethyl)phenyl]propyl thiocyanate is sourced from PubChem (CID 112717086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).