6-bromo-3-(2-methylpiperidin-1-yl)thiochromen-4-one

C15H16BrNOS — CID 43957309

IUPAC6-bromo-3-(2-methylpiperidin-1-yl)thiochromen-4-one
SMILESCC1CCCCN1c1csc2ccc(Br)cc2c1=O
InChIInChI=1S/C15H16BrNOS/c1-10-4-2-3-7-17(10)13-9-19-14-6-5-11(16)8-12(14)15(13)18/h5-6,8-10H,2-4,7H2,1H3
InChIKeyVJBBIMLIGGSOPC-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.40
Rot. Bonds1

About 6-bromo-3-(2-methylpiperidin-1-yl)thiochromen-4-one

6-bromo-3-(2-methylpiperidin-1-yl)thiochromen-4-one (PubChem CID 43957309) has the molecular formula C15H16BrNOS and a molecular weight of 338.27 g/mol. Its IUPAC name is 6-bromo-3-(2-methylpiperidin-1-yl)thiochromen-4-one.

Molecular Properties

Compound Name6-bromo-3-(2-methylpiperidin-1-yl)thiochromen-4-one
PubChem CID43957309
Molecular FormulaC15H16BrNOS
Molecular Weight338.27 g/mol
Exact Mass337.01
IUPAC Name6-bromo-3-(2-methylpiperidin-1-yl)thiochromen-4-one
SMILESCC1CCCCN1c1csc2ccc(Br)cc2c1=O
InChIInChI=1S/C15H16BrNOS/c1-10-4-2-3-7-17(10)13-9-19-14-6-5-11(16)8-12(14)15(13)18/h5-6,8-10H,2-4,7H2,1H3
InChIKeyVJBBIMLIGGSOPC-UHFFFAOYSA-N
XLogP4.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-3-[(2R)-2-ethylpiperidin-1-yl]thiochromen-4-one
CID 7482662
methyl 1-(6-bromo-4-oxothiochromen-3-yl)piperidine-4-carboxylate
CID 7482646
3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-6-methylthiochromen-4-one
CID 7552698
6-bromo-3-(2,3-dihydroindol-1-yl)thiochromen-4-one
CID 7482676
4-bromo-2-(2-methylpiperidin-1-yl)benzaldehyde
CID 43364627
(2R)-1-(4-bromo-2-chlorophenyl)-2-methylpiperidine
CID 97103063
1-[4-bromo-2-(2-methylazepan-1-yl)phenyl]ethanone
CID 82967461
1-[5-bromo-2-(2-methylazepan-1-yl)phenyl]ethanol
CID 82970582
N-[1-[5-bromo-2-(2-methylazepan-1-yl)phenyl]ethyl]propan-1-amine
CID 82955061
4-bromo-2-(2-methylazepan-1-yl)-1,3-thiazole
CID 79400292
3-bromo-8-(2-methylazepan-1-yl)quinolin-5-amine
CID 106949404
1-(2,3-dibromophenyl)-2-methylpiperidine
CID 118878859

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-methylpiperidin-1-yl)thiochromen-4-one?
The IUPAC name of 6-bromo-3-(2-methylpiperidin-1-yl)thiochromen-4-one (CID 43957309) is 6-bromo-3-(2-methylpiperidin-1-yl)thiochromen-4-one.
What is the SMILES notation for 6-bromo-3-(2-methylpiperidin-1-yl)thiochromen-4-one?
The canonical SMILES for 6-bromo-3-(2-methylpiperidin-1-yl)thiochromen-4-one is CC1CCCCN1c1csc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(2-methylpiperidin-1-yl)thiochromen-4-one?
The InChIKey is VJBBIMLIGGSOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNOS/c1-10-4-2-3-7-17(10)13-9-19-14-6-5-11(16)8-12(14)15(13)18/h5-6,8-10H,2-4,7H2,1H3.
What are the key properties of 6-bromo-3-(2-methylpiperidin-1-yl)thiochromen-4-one?
6-bromo-3-(2-methylpiperidin-1-yl)thiochromen-4-one has a molecular weight of 338.27 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-methylpiperidin-1-yl)thiochromen-4-one is sourced from PubChem (CID 43957309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).