6-bromo-3-[(2R)-2-ethylpiperidin-1-yl]thiochromen-4-one

C16H18BrNOS — CID 7482662

IUPAC6-bromo-3-[(2R)-2-ethylpiperidin-1-yl]thiochromen-4-one
SMILESCC[C@@H]1CCCCN1c1csc2ccc(Br)cc2c1=O
InChIInChI=1S/C16H18BrNOS/c1-2-12-5-3-4-8-18(12)14-10-20-15-7-6-11(17)9-13(15)16(14)19/h6-7,9-10,12H,2-5,8H2,1H3/t12-/m1/s1
InChIKeySSDZVFGKJHNHAZ-GFCCVEGCSA-N
MW352.30 g/mol
LogP4.79
Rot. Bonds2

About 6-bromo-3-[(2R)-2-ethylpiperidin-1-yl]thiochromen-4-one

6-bromo-3-[(2R)-2-ethylpiperidin-1-yl]thiochromen-4-one (PubChem CID 7482662) has the molecular formula C16H18BrNOS and a molecular weight of 352.30 g/mol. Its IUPAC name is 6-bromo-3-[(2R)-2-ethylpiperidin-1-yl]thiochromen-4-one.

Molecular Properties

Compound Name6-bromo-3-[(2R)-2-ethylpiperidin-1-yl]thiochromen-4-one
PubChem CID7482662
Molecular FormulaC16H18BrNOS
Molecular Weight352.30 g/mol
Exact Mass351.03
IUPAC Name6-bromo-3-[(2R)-2-ethylpiperidin-1-yl]thiochromen-4-one
SMILESCC[C@@H]1CCCCN1c1csc2ccc(Br)cc2c1=O
InChIInChI=1S/C16H18BrNOS/c1-2-12-5-3-4-8-18(12)14-10-20-15-7-6-11(17)9-13(15)16(14)19/h6-7,9-10,12H,2-5,8H2,1H3/t12-/m1/s1
InChIKeySSDZVFGKJHNHAZ-GFCCVEGCSA-N
XLogP4.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-3-(2-methylpiperidin-1-yl)thiochromen-4-one
CID 43957309
4-bromo-2-(2-ethylpiperidin-1-yl)benzaldehyde
CID 43266612
methyl 1-(6-bromo-4-oxothiochromen-3-yl)piperidine-4-carboxylate
CID 7482646
6-bromo-3-(2,3-dihydroindol-1-yl)thiochromen-4-one
CID 7482676
3-bromo-8-(2-ethylpiperidin-1-yl)quinolin-5-amine
CID 106949013
N-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
CID 54885884
1-[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]propan-2-amine
CID 63785737
1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone
CID 104690171
2-(2-ethylpiperidin-1-yl)-5-fluorobenzoic acid
CID 43313045
[3-bromo-4-(2-ethylazepan-1-yl)phenyl]methanamine
CID 104688915
(3-amino-5-bromo-1-benzothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone
CID 114896462
(1S)-1-[3-bromo-4-(2-ethylpiperidin-1-yl)phenyl]ethanamine
CID 63368268

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2R)-2-ethylpiperidin-1-yl]thiochromen-4-one?
The IUPAC name of 6-bromo-3-[(2R)-2-ethylpiperidin-1-yl]thiochromen-4-one (CID 7482662) is 6-bromo-3-[(2R)-2-ethylpiperidin-1-yl]thiochromen-4-one.
What is the SMILES notation for 6-bromo-3-[(2R)-2-ethylpiperidin-1-yl]thiochromen-4-one?
The canonical SMILES for 6-bromo-3-[(2R)-2-ethylpiperidin-1-yl]thiochromen-4-one is CC[C@@H]1CCCCN1c1csc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-[(2R)-2-ethylpiperidin-1-yl]thiochromen-4-one?
The InChIKey is SSDZVFGKJHNHAZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18BrNOS/c1-2-12-5-3-4-8-18(12)14-10-20-15-7-6-11(17)9-13(15)16(14)19/h6-7,9-10,12H,2-5,8H2,1H3/t12-/m1/s1.
What are the key properties of 6-bromo-3-[(2R)-2-ethylpiperidin-1-yl]thiochromen-4-one?
6-bromo-3-[(2R)-2-ethylpiperidin-1-yl]thiochromen-4-one has a molecular weight of 352.30 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2R)-2-ethylpiperidin-1-yl]thiochromen-4-one is sourced from PubChem (CID 7482662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).