3-[(dimethylamino)methyl]thiochromen-4-one

C12H13NOS — CID 54078059

IUPAC3-[(dimethylamino)methyl]thiochromen-4-one
SMILESCN(C)Cc1csc2ccccc2c1=O
InChIInChI=1S/C12H13NOS/c1-13(2)7-9-8-15-11-6-4-3-5-10(11)12(9)14/h3-6,8H,7H2,1-2H3
InChIKeyMLCDJEPEEHRFKH-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.32
Rot. Bonds2

About 3-[(dimethylamino)methyl]thiochromen-4-one

3-[(dimethylamino)methyl]thiochromen-4-one (PubChem CID 54078059) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]thiochromen-4-one.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]thiochromen-4-one
PubChem CID54078059
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name3-[(dimethylamino)methyl]thiochromen-4-one
SMILESCN(C)Cc1csc2ccccc2c1=O
InChIInChI=1S/C12H13NOS/c1-13(2)7-9-8-15-11-6-4-3-5-10(11)12(9)14/h3-6,8H,7H2,1-2H3
InChIKeyMLCDJEPEEHRFKH-UHFFFAOYSA-N
XLogP2.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]thiochromen-4-one?
The IUPAC name of 3-[(dimethylamino)methyl]thiochromen-4-one (CID 54078059) is 3-[(dimethylamino)methyl]thiochromen-4-one.
What is the SMILES notation for 3-[(dimethylamino)methyl]thiochromen-4-one?
The canonical SMILES for 3-[(dimethylamino)methyl]thiochromen-4-one is CN(C)Cc1csc2ccccc2c1=O.
What is the InChIKey of 3-[(dimethylamino)methyl]thiochromen-4-one?
The InChIKey is MLCDJEPEEHRFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-13(2)7-9-8-15-11-6-4-3-5-10(11)12(9)14/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-[(dimethylamino)methyl]thiochromen-4-one?
3-[(dimethylamino)methyl]thiochromen-4-one has a molecular weight of 219.31 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]thiochromen-4-one is sourced from PubChem (CID 54078059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).