7-isothiocyanato-2-methylchromen-4-one

C11H7NO2S — CID 155925769

IUPAC7-isothiocyanato-2-methylchromen-4-one
SMILESCc1cc(=O)c2ccc(N=C=S)cc2o1
InChIInChI=1S/C11H7NO2S/c1-7-4-10(13)9-3-2-8(12-6-15)5-11(9)14-7/h2-5H,1H3
InChIKeyVEQDFZDHSOYZTN-UHFFFAOYSA-N
MW217.25 g/mol
LogP2.84
Rot. Bonds1

About 7-isothiocyanato-2-methylchromen-4-one

7-isothiocyanato-2-methylchromen-4-one (PubChem CID 155925769) has the molecular formula C11H7NO2S and a molecular weight of 217.25 g/mol. Its IUPAC name is 7-isothiocyanato-2-methylchromen-4-one.

Molecular Properties

Compound Name7-isothiocyanato-2-methylchromen-4-one
PubChem CID155925769
Molecular FormulaC11H7NO2S
Molecular Weight217.25 g/mol
Exact Mass217.02
IUPAC Name7-isothiocyanato-2-methylchromen-4-one
SMILESCc1cc(=O)c2ccc(N=C=S)cc2o1
InChIInChI=1S/C11H7NO2S/c1-7-4-10(13)9-3-2-8(12-6-15)5-11(9)14-7/h2-5H,1H3
InChIKeyVEQDFZDHSOYZTN-UHFFFAOYSA-N
XLogP2.84
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of 7-isothiocyanato-2-methylchromen-4-one?
The IUPAC name of 7-isothiocyanato-2-methylchromen-4-one (CID 155925769) is 7-isothiocyanato-2-methylchromen-4-one.
What is the SMILES notation for 7-isothiocyanato-2-methylchromen-4-one?
The canonical SMILES for 7-isothiocyanato-2-methylchromen-4-one is Cc1cc(=O)c2ccc(N=C=S)cc2o1.
What is the InChIKey of 7-isothiocyanato-2-methylchromen-4-one?
The InChIKey is VEQDFZDHSOYZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO2S/c1-7-4-10(13)9-3-2-8(12-6-15)5-11(9)14-7/h2-5H,1H3.
What are the key properties of 7-isothiocyanato-2-methylchromen-4-one?
7-isothiocyanato-2-methylchromen-4-one has a molecular weight of 217.25 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isothiocyanato-2-methylchromen-4-one is sourced from PubChem (CID 155925769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).