(5-acetyl-2-methoxyphenyl)methyl thiocyanate

C11H11NO2S — CID 2803530

IUPAC(5-acetyl-2-methoxyphenyl)methyl thiocyanate
SMILESCOc1ccc(C(C)=O)cc1CSC#N
InChIInChI=1S/C11H11NO2S/c1-8(13)9-3-4-11(14-2)10(5-9)6-15-7-12/h3-5H,6H2,1-2H3
InChIKeyBCJJBBQPUYFYLJ-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.61
Rot. Bonds4

About (5-acetyl-2-methoxyphenyl)methyl thiocyanate

(5-acetyl-2-methoxyphenyl)methyl thiocyanate (PubChem CID 2803530) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl thiocyanate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl thiocyanate
PubChem CID2803530
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl thiocyanate
SMILESCOc1ccc(C(C)=O)cc1CSC#N
InChIInChI=1S/C11H11NO2S/c1-8(13)9-3-4-11(14-2)10(5-9)6-15-7-12/h3-5H,6H2,1-2H3
InChIKeyBCJJBBQPUYFYLJ-UHFFFAOYSA-N
XLogP2.61
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 43789568
1-[4-methoxy-3-(propylsulfanylmethyl)phenyl]ethanone
CID 43789572
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 66114297
1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 79682975
(5-acetyl-2-methoxyphenyl)methyl-tris(2-cyanoethyl)phosphanium
CID 2776749
1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone
CID 103600943
1-[4-methoxy-3-(oxetan-3-ylsulfanylmethyl)phenyl]ethanone
CID 79327422
3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile
CID 4808187
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-ethylacetamide
CID 113218284
2-(5-acetyl-2-methoxyphenyl)-N,N-dimethylacetamide
CID 78792072

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl thiocyanate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl thiocyanate (CID 2803530) is (5-acetyl-2-methoxyphenyl)methyl thiocyanate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl thiocyanate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl thiocyanate is COc1ccc(C(C)=O)cc1CSC#N.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl thiocyanate?
The InChIKey is BCJJBBQPUYFYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-8(13)9-3-4-11(14-2)10(5-9)6-15-7-12/h3-5H,6H2,1-2H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl thiocyanate?
(5-acetyl-2-methoxyphenyl)methyl thiocyanate has a molecular weight of 221.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl thiocyanate is sourced from PubChem (CID 2803530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).