[2-(2-methoxyphenyl)-2-oxoethyl] thiocyanate

C10H9NO2S — CID 91667335

IUPAC[2-(2-methoxyphenyl)-2-oxoethyl] thiocyanate
SMILESCOc1ccccc1C(=O)CSC#N
InChIInChI=1S/C10H9NO2S/c1-13-10-5-3-2-4-8(10)9(12)6-14-7-11/h2-5H,6H2,1H3
InChIKeyMNCDCTVBPOOYEW-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.09
Rot. Bonds4

About [2-(2-methoxyphenyl)-2-oxoethyl] thiocyanate

[2-(2-methoxyphenyl)-2-oxoethyl] thiocyanate (PubChem CID 91667335) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-2-oxoethyl] thiocyanate.

Molecular Properties

Compound Name[2-(2-methoxyphenyl)-2-oxoethyl] thiocyanate
PubChem CID91667335
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name[2-(2-methoxyphenyl)-2-oxoethyl] thiocyanate
SMILESCOc1ccccc1C(=O)CSC#N
InChIInChI=1S/C10H9NO2S/c1-13-10-5-3-2-4-8(10)9(12)6-14-7-11/h2-5H,6H2,1H3
InChIKeyMNCDCTVBPOOYEW-UHFFFAOYSA-N
XLogP2.09
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.09
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

2-(2-hydroxyethylsulfanyl)-1-(2-methoxyphenyl)ethanone
CID 43801820
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
2-benzylsulfanyl-1-(2-methoxyphenyl)ethanone
CID 43218473
2-fluoro-1-(2-methoxyphenyl)ethanone
CID 11816076
2-(3-hydroxypropylsulfanyl)-1-(2-methoxyphenyl)ethanone
CID 66125952
[2-(2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7811189
[2-(2-ethenylphenyl)-2-oxoethyl] thiocyanate
CID 88733506
1-(2-methoxyphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 2340789
3-(2-methoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 94688299
1-(2-methoxyphenyl)-2-(5-methylpyrimidin-2-yl)sulfanylethanone
CID 60778727
4-[[2-(2-methoxyphenyl)-2-oxoethyl]amino]benzonitrile
CID 94277782
2-[2-(2-methoxyphenyl)-2-oxoethoxy]benzamide
CID 43218560

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] thiocyanate?
The IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] thiocyanate (CID 91667335) is [2-(2-methoxyphenyl)-2-oxoethyl] thiocyanate.
What is the SMILES notation for [2-(2-methoxyphenyl)-2-oxoethyl] thiocyanate?
The canonical SMILES for [2-(2-methoxyphenyl)-2-oxoethyl] thiocyanate is COc1ccccc1C(=O)CSC#N.
What is the InChIKey of [2-(2-methoxyphenyl)-2-oxoethyl] thiocyanate?
The InChIKey is MNCDCTVBPOOYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-13-10-5-3-2-4-8(10)9(12)6-14-7-11/h2-5H,6H2,1H3.
What are the key properties of [2-(2-methoxyphenyl)-2-oxoethyl] thiocyanate?
[2-(2-methoxyphenyl)-2-oxoethyl] thiocyanate has a molecular weight of 207.25 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyphenyl)-2-oxoethyl] thiocyanate is sourced from PubChem (CID 91667335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).