3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-6-methylthiochromen-4-one

C17H21NOS — CID 7552698

IUPAC3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-6-methylthiochromen-4-one
SMILESCc1ccc2scc(N3[C@H](C)CCC[C@H]3C)c(=O)c2c1
InChIInChI=1S/C17H21NOS/c1-11-7-8-16-14(9-11)17(19)15(10-20-16)18-12(2)5-4-6-13(18)3/h7-10,12-13H,4-6H2,1-3H3/t12-,13-/m1/s1
InChIKeyCIFKTBHDTOCTOW-CHWSQXEVSA-N
MW287.43 g/mol
LogP4.34
Rot. Bonds1

About 3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-6-methylthiochromen-4-one

3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-6-methylthiochromen-4-one (PubChem CID 7552698) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-6-methylthiochromen-4-one.

Molecular Properties

Compound Name3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-6-methylthiochromen-4-one
PubChem CID7552698
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-6-methylthiochromen-4-one
SMILESCc1ccc2scc(N3[C@H](C)CCC[C@H]3C)c(=O)c2c1
InChIInChI=1S/C17H21NOS/c1-11-7-8-16-14(9-11)17(19)15(10-20-16)18-12(2)5-4-6-13(18)3/h7-10,12-13H,4-6H2,1-3H3/t12-,13-/m1/s1
InChIKeyCIFKTBHDTOCTOW-CHWSQXEVSA-N
XLogP4.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-6-methylthiochromen-4-one?
The IUPAC name of 3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-6-methylthiochromen-4-one (CID 7552698) is 3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-6-methylthiochromen-4-one.
What is the SMILES notation for 3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-6-methylthiochromen-4-one?
The canonical SMILES for 3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-6-methylthiochromen-4-one is Cc1ccc2scc(N3[C@H](C)CCC[C@H]3C)c(=O)c2c1.
What is the InChIKey of 3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-6-methylthiochromen-4-one?
The InChIKey is CIFKTBHDTOCTOW-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H21NOS/c1-11-7-8-16-14(9-11)17(19)15(10-20-16)18-12(2)5-4-6-13(18)3/h7-10,12-13H,4-6H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of 3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-6-methylthiochromen-4-one?
3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-6-methylthiochromen-4-one has a molecular weight of 287.43 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-6-methylthiochromen-4-one is sourced from PubChem (CID 7552698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).