3,4-dihydro-2H-chromene-4-carbonyl isothiocyanate

C11H9NO2S — CID 63708672

IUPAC3,4-dihydro-2H-chromene-4-carbonyl isothiocyanate
SMILESO=C(N=C=S)C1CCOc2ccccc21
InChIInChI=1S/C11H9NO2S/c13-11(12-7-15)9-5-6-14-10-4-2-1-3-8(9)10/h1-4,9H,5-6H2
InChIKeyNCHCUNRYXJXDMX-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.18
Rot. Bonds1

About 3,4-dihydro-2H-chromene-4-carbonyl isothiocyanate

3,4-dihydro-2H-chromene-4-carbonyl isothiocyanate (PubChem CID 63708672) has the molecular formula C11H9NO2S and a molecular weight of 219.26 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromene-4-carbonyl isothiocyanate.

Molecular Properties

Compound Name3,4-dihydro-2H-chromene-4-carbonyl isothiocyanate
PubChem CID63708672
Molecular FormulaC11H9NO2S
Molecular Weight219.26 g/mol
Exact Mass219.04
IUPAC Name3,4-dihydro-2H-chromene-4-carbonyl isothiocyanate
SMILESO=C(N=C=S)C1CCOc2ccccc21
InChIInChI=1S/C11H9NO2S/c13-11(12-7-15)9-5-6-14-10-4-2-1-3-8(9)10/h1-4,9H,5-6H2
InChIKeyNCHCUNRYXJXDMX-UHFFFAOYSA-N
XLogP2.18
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(3,4-dihydro-2H-chromen-4-yl)-2,2-dimethylpropan-1-one
CID 63709569
(4S)-4-isothiocyanato-3,4-dihydro-2H-chromene
CID 94413604
2-cyclopropyl-1-(3,4-dihydro-2H-chromen-4-yl)ethanone
CID 63709217
3,4-dihydro-2H-chromen-4-yl-(3-methylcyclohexyl)methanone
CID 65407202
(3R)-1-(3,4-dihydro-2H-chromene-4-carbonyl)piperidine-3-carboxylic acid
CID 81127945
(3S)-1-(3,4-dihydro-2H-chromene-4-carbonyl)piperidine-3-carboxylic acid
CID 81120261
bis(2,3-dihydro-1-benzofuran-3-yl)methanone
CID 174352835
1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethylpentan-1-one
CID 65409112
3,4-dihydro-2H-chromen-4-yl-(2-methyloxolan-3-yl)methanone
CID 79759884
N-(1-cyanopropan-2-yl)-N-methyl-3,4-dihydro-2H-chromene-4-carboxamide
CID 63297027
N-(2-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 63708655
N-(1-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 55248313

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromene-4-carbonyl isothiocyanate?
The IUPAC name of 3,4-dihydro-2H-chromene-4-carbonyl isothiocyanate (CID 63708672) is 3,4-dihydro-2H-chromene-4-carbonyl isothiocyanate.
What is the SMILES notation for 3,4-dihydro-2H-chromene-4-carbonyl isothiocyanate?
The canonical SMILES for 3,4-dihydro-2H-chromene-4-carbonyl isothiocyanate is O=C(N=C=S)C1CCOc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-chromene-4-carbonyl isothiocyanate?
The InChIKey is NCHCUNRYXJXDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c13-11(12-7-15)9-5-6-14-10-4-2-1-3-8(9)10/h1-4,9H,5-6H2.
What are the key properties of 3,4-dihydro-2H-chromene-4-carbonyl isothiocyanate?
3,4-dihydro-2H-chromene-4-carbonyl isothiocyanate has a molecular weight of 219.26 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromene-4-carbonyl isothiocyanate is sourced from PubChem (CID 63708672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).