1-(4-Isothiocyanatophenyl)ethan-1-one

C₉H₇NOSCAS 2131-57-9177.22 g/mol

Open in Covalent MOL file

Isothiocyanate Ketone

Properties

Molecular formula: C₉H₇NOS
Molar mass: 177.22 g/mol
Exact mass: 177.0248 Da
logP: 2.62Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Identifiers

CAS number

2131-57-9

SMILES

CC(=O)C1=CC=C(C=C1)N=C=S

InChIKey

KAKXOESNHIUYJT-UHFFFAOYSA-N

InChI

InChI=1S/C9H7NOS/c1-7(11)8-2-4-9(5-3-8)10-6-12/h2-5H,1H3

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Names and synonyms

1 names

4-Acetylphenyl isothiocyanate

Work with 1-(4-Isothiocyanatophenyl)ethan-1-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Acetylphenyl isocyanate49647-20-366 % similar 4-Isothiocyanatobenzoic acid2131-62-659 % similar 4-Methoxycarbonylphenyl isothiocyanate3662-78-058 % similar 1,4-Diacetylbenzene1009-61-656 % similar Bitoscanate4044-65-956 % similar Ethyl 4-isothiocyanatobenzoate1205-06-754 % similar N-(4-Acetylphenyl)acetamide2719-21-351 % similar p-Tolyl isothiocyanate622-59-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Acetylbenzothiazole1629-78-3 3-Acetylphenylisothiocyanate3125-71-1 2-Hydroxy-4-phenylthiazole3884-31-9

Elsewhere

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