(2E)-2-(dimethylaminomethylidene)-4-methyl-4H-thiochromen-3-one

C13H15NOS — CID 10059891

IUPAC(2E)-2-(dimethylaminomethylidene)-4-methyl-4H-thiochromen-3-one
SMILESCC1C(=O)/C(=C\N(C)C)Sc2ccccc21
InChIInChI=1S/C13H15NOS/c1-9-10-6-4-5-7-11(10)16-12(13(9)15)8-14(2)3/h4-9H,1-3H3/b12-8+
InChIKeyZIIXMBUDKJGARJ-XYOKQWHBSA-N
MW233.34 g/mol
LogP2.87
Rot. Bonds1

About (2E)-2-(dimethylaminomethylidene)-4-methyl-4H-thiochromen-3-one

(2E)-2-(dimethylaminomethylidene)-4-methyl-4H-thiochromen-3-one (PubChem CID 10059891) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is (2E)-2-(dimethylaminomethylidene)-4-methyl-4H-thiochromen-3-one.

Molecular Properties

Compound Name(2E)-2-(dimethylaminomethylidene)-4-methyl-4H-thiochromen-3-one
PubChem CID10059891
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name(2E)-2-(dimethylaminomethylidene)-4-methyl-4H-thiochromen-3-one
SMILESCC1C(=O)/C(=C\N(C)C)Sc2ccccc21
InChIInChI=1S/C13H15NOS/c1-9-10-6-4-5-7-11(10)16-12(13(9)15)8-14(2)3/h4-9H,1-3H3/b12-8+
InChIKeyZIIXMBUDKJGARJ-XYOKQWHBSA-N
XLogP2.87
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 ≤ 52.87
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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Related Compounds

(2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one
CID 661921
3-(dimethylaminomethylidene)-2-methylthiochromen-4-one
CID 54498331
(5Z)-5-(dimethylaminomethylidene)-3-phenyl-1,3-thiazolidine-2,4-dione
CID 2732563
(5Z)-5-(dimethylaminomethylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2732120
9H-thioxanthene-9-carbaldehyde
CID 19958681
6-chloro-6H-benzo[b][1]benzothiepin-5-one
CID 69155112
(6R)-6-bromo-6H-benzo[b][1]benzothiepin-5-one
CID 6543903
N-methyl-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide
CID 5227101
2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one
CID 4586381
N-[5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3350855
2-(2-hydroxyphenyl)-4-methyl-4H-1,2-benzothiazin-3-one
CID 23317443
11-iodo-11H-benzo[c][1]benzothiepin-6-one
CID 155473287

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(dimethylaminomethylidene)-4-methyl-4H-thiochromen-3-one?
The IUPAC name of (2E)-2-(dimethylaminomethylidene)-4-methyl-4H-thiochromen-3-one (CID 10059891) is (2E)-2-(dimethylaminomethylidene)-4-methyl-4H-thiochromen-3-one.
What is the SMILES notation for (2E)-2-(dimethylaminomethylidene)-4-methyl-4H-thiochromen-3-one?
The canonical SMILES for (2E)-2-(dimethylaminomethylidene)-4-methyl-4H-thiochromen-3-one is CC1C(=O)/C(=C\N(C)C)Sc2ccccc21.
What is the InChIKey of (2E)-2-(dimethylaminomethylidene)-4-methyl-4H-thiochromen-3-one?
The InChIKey is ZIIXMBUDKJGARJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H15NOS/c1-9-10-6-4-5-7-11(10)16-12(13(9)15)8-14(2)3/h4-9H,1-3H3/b12-8+.
What are the key properties of (2E)-2-(dimethylaminomethylidene)-4-methyl-4H-thiochromen-3-one?
(2E)-2-(dimethylaminomethylidene)-4-methyl-4H-thiochromen-3-one has a molecular weight of 233.34 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(dimethylaminomethylidene)-4-methyl-4H-thiochromen-3-one is sourced from PubChem (CID 10059891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).