2-(4-chlorophenyl)sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone

C15H20ClNOS — CID 2351349

IUPAC2-(4-chlorophenyl)sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNOS/c1-11-4-3-5-12(2)17(11)15(18)10-19-14-8-6-13(16)7-9-14/h6-9,11-12H,3-5,10H2,1-2H3/t11-,12+
InChIKeyQACVDGGTRYMQGD-TXEJJXNPSA-N
MW297.85 g/mol
LogP4.22
Rot. Bonds3

About 2-(4-chlorophenyl)sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone

2-(4-chlorophenyl)sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 2351349) has the molecular formula C15H20ClNOS and a molecular weight of 297.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID2351349
Molecular FormulaC15H20ClNOS
Molecular Weight297.85 g/mol
Exact Mass297.10
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNOS/c1-11-4-3-5-12(2)17(11)15(18)10-19-14-8-6-13(16)7-9-14/h6-9,11-12H,3-5,10H2,1-2H3/t11-,12+
InChIKeyQACVDGGTRYMQGD-TXEJJXNPSA-N
XLogP4.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.85
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone (CID 2351349) is 2-(4-chlorophenyl)sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone is C[C@@H]1CCC[C@H](C)N1C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is QACVDGGTRYMQGD-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H20ClNOS/c1-11-4-3-5-12(2)17(11)15(18)10-19-14-8-6-13(16)7-9-14/h6-9,11-12H,3-5,10H2,1-2H3/t11-,12+.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
2-(4-chlorophenyl)sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 297.85 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 2351349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).