3-(dimethylaminomethylidene)-2-methylthiochromen-4-one

C13H15NOS — CID 54498331

IUPAC3-(dimethylaminomethylidene)-2-methylthiochromen-4-one
SMILESCC1Sc2ccccc2C(=O)C1=CN(C)C
InChIInChI=1S/C13H15NOS/c1-9-11(8-14(2)3)13(15)10-6-4-5-7-12(10)16-9/h4-9H,1-3H3
InChIKeyYARMVDRYJYQXET-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.81
Rot. Bonds1

About 3-(dimethylaminomethylidene)-2-methylthiochromen-4-one

3-(dimethylaminomethylidene)-2-methylthiochromen-4-one (PubChem CID 54498331) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 3-(dimethylaminomethylidene)-2-methylthiochromen-4-one.

Molecular Properties

Compound Name3-(dimethylaminomethylidene)-2-methylthiochromen-4-one
PubChem CID54498331
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name3-(dimethylaminomethylidene)-2-methylthiochromen-4-one
SMILESCC1Sc2ccccc2C(=O)C1=CN(C)C
InChIInChI=1S/C13H15NOS/c1-9-11(8-14(2)3)13(15)10-6-4-5-7-12(10)16-9/h4-9H,1-3H3
InChIKeyYARMVDRYJYQXET-UHFFFAOYSA-N
XLogP2.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylaminomethylidene)-2-methylthiochromen-4-one?
The IUPAC name of 3-(dimethylaminomethylidene)-2-methylthiochromen-4-one (CID 54498331) is 3-(dimethylaminomethylidene)-2-methylthiochromen-4-one.
What is the SMILES notation for 3-(dimethylaminomethylidene)-2-methylthiochromen-4-one?
The canonical SMILES for 3-(dimethylaminomethylidene)-2-methylthiochromen-4-one is CC1Sc2ccccc2C(=O)C1=CN(C)C.
What is the InChIKey of 3-(dimethylaminomethylidene)-2-methylthiochromen-4-one?
The InChIKey is YARMVDRYJYQXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-9-11(8-14(2)3)13(15)10-6-4-5-7-12(10)16-9/h4-9H,1-3H3.
What are the key properties of 3-(dimethylaminomethylidene)-2-methylthiochromen-4-one?
3-(dimethylaminomethylidene)-2-methylthiochromen-4-one has a molecular weight of 233.34 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylaminomethylidene)-2-methylthiochromen-4-one is sourced from PubChem (CID 54498331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).