(2-acetylphenyl) thiocyanate

C9H7NOS — CID 12607081

IUPAC(2-acetylphenyl) thiocyanate
SMILESCC(=O)c1ccccc1SC#N
InChIInChI=1S/C9H7NOS/c1-7(11)8-4-2-3-5-9(8)12-6-10/h2-5H,1H3
InChIKeyRUDNHQNXXRGSHO-UHFFFAOYSA-N
MW177.23 g/mol
LogP2.46
Rot. Bonds2

About (2-acetylphenyl) thiocyanate

(2-acetylphenyl) thiocyanate (PubChem CID 12607081) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is (2-acetylphenyl) thiocyanate.

Molecular Properties

Compound Name(2-acetylphenyl) thiocyanate
PubChem CID12607081
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name(2-acetylphenyl) thiocyanate
SMILESCC(=O)c1ccccc1SC#N
InChIInChI=1S/C9H7NOS/c1-7(11)8-4-2-3-5-9(8)12-6-10/h2-5H,1H3
InChIKeyRUDNHQNXXRGSHO-UHFFFAOYSA-N
XLogP2.46
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 52.46
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

[2-(tert-butylcarbamoyl)phenyl] thiocyanate
CID 88721437
[2-(propylcarbamoyl)phenyl] thiocyanate
CID 13349304
S-(2-acetylphenyl) ethanethioate
CID 118319809
(2-thiocyanatophenyl) thiocyanate
CID 19390283
1-(2-acetylphenyl)ethanone;methane
CID 158210616
1-[2-(1-phenylethylsulfanyl)phenyl]ethanone
CID 177481013
1-[2-(2,2-difluoroethylsulfanyl)phenyl]ethanone
CID 84681777
4-(2-acetylphenyl)-3-methyl-4-oxobutanenitrile
CID 174423861
1-[2-(3,3-difluoropropylsulfanyl)phenyl]ethanone
CID 84693552
3-(2-acetylphenyl)-2-methylpropanenitrile
CID 10750083
3-(2-thiocyanatophenyl)prop-2-enoic acid
CID 89422710
(2-formylphenyl) thiocyanate
CID 3613564

Frequently Asked Questions

What is the IUPAC name of (2-acetylphenyl) thiocyanate?
The IUPAC name of (2-acetylphenyl) thiocyanate (CID 12607081) is (2-acetylphenyl) thiocyanate.
What is the SMILES notation for (2-acetylphenyl) thiocyanate?
The canonical SMILES for (2-acetylphenyl) thiocyanate is CC(=O)c1ccccc1SC#N.
What is the InChIKey of (2-acetylphenyl) thiocyanate?
The InChIKey is RUDNHQNXXRGSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c1-7(11)8-4-2-3-5-9(8)12-6-10/h2-5H,1H3.
What are the key properties of (2-acetylphenyl) thiocyanate?
(2-acetylphenyl) thiocyanate has a molecular weight of 177.23 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylphenyl) thiocyanate is sourced from PubChem (CID 12607081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).