[(2R,6S)-1,6-dimethyl-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-2-yl]-phenylmethanone

C20H21NOS — CID 11484136

IUPAC[(2R,6S)-1,6-dimethyl-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-2-yl]-phenylmethanone
SMILESC[C@H]1C=C(Sc2ccccc2)C[C@H](C(=O)c2ccccc2)N1C
InChIInChI=1S/C20H21NOS/c1-15-13-18(23-17-11-7-4-8-12-17)14-19(21(15)2)20(22)16-9-5-3-6-10-16/h3-13,15,19H,14H2,1-2H3/t15-,19+/m0/s1
InChIKeyZEECZFQWFOMATP-HNAYVOBHSA-N
MW323.46 g/mol
LogP4.64
Rot. Bonds4

About [(2R,6S)-1,6-dimethyl-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-2-yl]-phenylmethanone

[(2R,6S)-1,6-dimethyl-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-2-yl]-phenylmethanone (PubChem CID 11484136) has the molecular formula C20H21NOS and a molecular weight of 323.46 g/mol. Its IUPAC name is [(2R,6S)-1,6-dimethyl-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,6S)-1,6-dimethyl-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-2-yl]-phenylmethanone
PubChem CID11484136
Molecular FormulaC20H21NOS
Molecular Weight323.46 g/mol
Exact Mass323.13
IUPAC Name[(2R,6S)-1,6-dimethyl-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-2-yl]-phenylmethanone
SMILESC[C@H]1C=C(Sc2ccccc2)C[C@H](C(=O)c2ccccc2)N1C
InChIInChI=1S/C20H21NOS/c1-15-13-18(23-17-11-7-4-8-12-17)14-19(21(15)2)20(22)16-9-5-3-6-10-16/h3-13,15,19H,14H2,1-2H3/t15-,19+/m0/s1
InChIKeyZEECZFQWFOMATP-HNAYVOBHSA-N
XLogP4.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-1,6-dimethyl-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-2-yl]-phenylmethanone?
The IUPAC name of [(2R,6S)-1,6-dimethyl-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-2-yl]-phenylmethanone (CID 11484136) is [(2R,6S)-1,6-dimethyl-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-2-yl]-phenylmethanone.
What is the SMILES notation for [(2R,6S)-1,6-dimethyl-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-2-yl]-phenylmethanone?
The canonical SMILES for [(2R,6S)-1,6-dimethyl-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-2-yl]-phenylmethanone is C[C@H]1C=C(Sc2ccccc2)C[C@H](C(=O)c2ccccc2)N1C.
What is the InChIKey of [(2R,6S)-1,6-dimethyl-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-2-yl]-phenylmethanone?
The InChIKey is ZEECZFQWFOMATP-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H21NOS/c1-15-13-18(23-17-11-7-4-8-12-17)14-19(21(15)2)20(22)16-9-5-3-6-10-16/h3-13,15,19H,14H2,1-2H3/t15-,19+/m0/s1.
What are the key properties of [(2R,6S)-1,6-dimethyl-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-2-yl]-phenylmethanone?
[(2R,6S)-1,6-dimethyl-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-2-yl]-phenylmethanone has a molecular weight of 323.46 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-1,6-dimethyl-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-2-yl]-phenylmethanone is sourced from PubChem (CID 11484136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).