3-(2-isothiocyanatophenyl)-4-methylchromen-2-one

C17H11NO2S — CID 141092484

IUPAC3-(2-isothiocyanatophenyl)-4-methylchromen-2-one
SMILESCc1c(-c2ccccc2N=C=S)c(=O)oc2ccccc12
InChIInChI=1S/C17H11NO2S/c1-11-12-6-3-5-9-15(12)20-17(19)16(11)13-7-2-4-8-14(13)18-10-21/h2-9H,1H3
InChIKeyPGVILBZJHIDWND-UHFFFAOYSA-N
MW293.35 g/mol
LogP4.50
Rot. Bonds2

About 3-(2-isothiocyanatophenyl)-4-methylchromen-2-one

3-(2-isothiocyanatophenyl)-4-methylchromen-2-one (PubChem CID 141092484) has the molecular formula C17H11NO2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-(2-isothiocyanatophenyl)-4-methylchromen-2-one.

Molecular Properties

Compound Name3-(2-isothiocyanatophenyl)-4-methylchromen-2-one
PubChem CID141092484
Molecular FormulaC17H11NO2S
Molecular Weight293.35 g/mol
Exact Mass293.05
IUPAC Name3-(2-isothiocyanatophenyl)-4-methylchromen-2-one
SMILESCc1c(-c2ccccc2N=C=S)c(=O)oc2ccccc12
InChIInChI=1S/C17H11NO2S/c1-11-12-6-3-5-9-15(12)20-17(19)16(11)13-7-2-4-8-14(13)18-10-21/h2-9H,1H3
InChIKeyPGVILBZJHIDWND-UHFFFAOYSA-N
XLogP4.50
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-isothiocyanatophenyl)-4-methylchromen-2-one
CID 87408867
3-(3-bromophenyl)-4-methylchromen-2-one
CID 688765
3,4-dimethylpyrano[3,2-c]chromene-2,5-dione
CID 23605341
4-hydroxy-3-methylchromen-2-one
CID 54687016
3-(2,4-dimethylphenyl)-4-hydroxychromen-2-one
CID 54676463
5-methyl-6H-chromeno[4,3-c]isoquinolin-11-one
CID 11482438
4-(dimethylamino)-3-methylchromen-2-one
CID 87273287
3-(2,5-dimethoxyphenyl)-4-methylchromen-2-one;methyl(phenyl)carbamic acid
CID 158615585
4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one
CID 177149503
3-(2-fluorophenyl)-2-methylfuro[3,2-c]chromen-4-one
CID 135031779
4-methyl-3-[(E)-2-(4-methylphenyl)ethenyl]chromen-2-one
CID 102021642
2,2,4-trimethylpyrano[3,2-c]chromen-5-one
CID 13244741

Frequently Asked Questions

What is the IUPAC name of 3-(2-isothiocyanatophenyl)-4-methylchromen-2-one?
The IUPAC name of 3-(2-isothiocyanatophenyl)-4-methylchromen-2-one (CID 141092484) is 3-(2-isothiocyanatophenyl)-4-methylchromen-2-one.
What is the SMILES notation for 3-(2-isothiocyanatophenyl)-4-methylchromen-2-one?
The canonical SMILES for 3-(2-isothiocyanatophenyl)-4-methylchromen-2-one is Cc1c(-c2ccccc2N=C=S)c(=O)oc2ccccc12.
What is the InChIKey of 3-(2-isothiocyanatophenyl)-4-methylchromen-2-one?
The InChIKey is PGVILBZJHIDWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO2S/c1-11-12-6-3-5-9-15(12)20-17(19)16(11)13-7-2-4-8-14(13)18-10-21/h2-9H,1H3.
What are the key properties of 3-(2-isothiocyanatophenyl)-4-methylchromen-2-one?
3-(2-isothiocyanatophenyl)-4-methylchromen-2-one has a molecular weight of 293.35 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isothiocyanatophenyl)-4-methylchromen-2-one is sourced from PubChem (CID 141092484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).