1-(3-isothiocyanato-4-methoxyphenyl)ethanone

C10H9NO2S — CID 124706052

IUPAC1-(3-isothiocyanato-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(C)=O)cc1N=C=S
InChIInChI=1S/C10H9NO2S/c1-7(12)8-3-4-10(13-2)9(5-8)11-6-14/h3-5H,1-2H3
InChIKeyANOFEKGSOAFZBI-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.63
Rot. Bonds3

About 1-(3-isothiocyanato-4-methoxyphenyl)ethanone

1-(3-isothiocyanato-4-methoxyphenyl)ethanone (PubChem CID 124706052) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-(3-isothiocyanato-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-isothiocyanato-4-methoxyphenyl)ethanone
PubChem CID124706052
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name1-(3-isothiocyanato-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(C)=O)cc1N=C=S
InChIInChI=1S/C10H9NO2S/c1-7(12)8-3-4-10(13-2)9(5-8)11-6-14/h3-5H,1-2H3
InChIKeyANOFEKGSOAFZBI-UHFFFAOYSA-N
XLogP2.63
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-isothiocyanato-3-methoxybenzoate
CID 613991
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
bis(4-acetyl-2-nitrosophenyl) 4-methoxybenzene-1,3-dicarboxylate
CID 71516881
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
1-[4-(3-chlorobutan-2-ylideneamino)-3-methoxyphenyl]ethanone
CID 123629962
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227
1-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 117052432
ethyl 5-acetyl-2-methoxybenzoate
CID 97035919
3-isocyanato-4-methoxy-N-phenylbenzamide
CID 169352067
1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone
CID 43789546
acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 66599170

Frequently Asked Questions

What is the IUPAC name of 1-(3-isothiocyanato-4-methoxyphenyl)ethanone?
The IUPAC name of 1-(3-isothiocyanato-4-methoxyphenyl)ethanone (CID 124706052) is 1-(3-isothiocyanato-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-isothiocyanato-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-(3-isothiocyanato-4-methoxyphenyl)ethanone is COc1ccc(C(C)=O)cc1N=C=S.
What is the InChIKey of 1-(3-isothiocyanato-4-methoxyphenyl)ethanone?
The InChIKey is ANOFEKGSOAFZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-7(12)8-3-4-10(13-2)9(5-8)11-6-14/h3-5H,1-2H3.
What are the key properties of 1-(3-isothiocyanato-4-methoxyphenyl)ethanone?
1-(3-isothiocyanato-4-methoxyphenyl)ethanone has a molecular weight of 207.25 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-isothiocyanato-4-methoxyphenyl)ethanone is sourced from PubChem (CID 124706052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).