1-[(2R)-2-methylpiperidin-1-yl]-2-(2-methylsulfonylethylsulfanyl)ethanone

C11H21NO3S2 — CID 95326540

IUPAC1-[(2R)-2-methylpiperidin-1-yl]-2-(2-methylsulfonylethylsulfanyl)ethanone
SMILESC[C@@H]1CCCCN1C(=O)CSCCS(C)(=O)=O
InChIInChI=1S/C11H21NO3S2/c1-10-5-3-4-6-12(10)11(13)9-16-7-8-17(2,14)15/h10H,3-9H2,1-2H3/t10-/m1/s1
InChIKeyRQZTZAAELMQISQ-SNVBAGLBSA-N
MW279.43 g/mol
LogP1.17
Rot. Bonds5

About 1-[(2R)-2-methylpiperidin-1-yl]-2-(2-methylsulfonylethylsulfanyl)ethanone

1-[(2R)-2-methylpiperidin-1-yl]-2-(2-methylsulfonylethylsulfanyl)ethanone (PubChem CID 95326540) has the molecular formula C11H21NO3S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-[(2R)-2-methylpiperidin-1-yl]-2-(2-methylsulfonylethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-methylpiperidin-1-yl]-2-(2-methylsulfonylethylsulfanyl)ethanone
PubChem CID95326540
Molecular FormulaC11H21NO3S2
Molecular Weight279.43 g/mol
Exact Mass279.10
IUPAC Name1-[(2R)-2-methylpiperidin-1-yl]-2-(2-methylsulfonylethylsulfanyl)ethanone
SMILESC[C@@H]1CCCCN1C(=O)CSCCS(C)(=O)=O
InChIInChI=1S/C11H21NO3S2/c1-10-5-3-4-6-12(10)11(13)9-16-7-8-17(2,14)15/h10H,3-9H2,1-2H3/t10-/m1/s1
InChIKeyRQZTZAAELMQISQ-SNVBAGLBSA-N
XLogP1.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methylpiperidin-1-yl]-2-(2-methylsulfonylethylsulfanyl)ethanone?
The IUPAC name of 1-[(2R)-2-methylpiperidin-1-yl]-2-(2-methylsulfonylethylsulfanyl)ethanone (CID 95326540) is 1-[(2R)-2-methylpiperidin-1-yl]-2-(2-methylsulfonylethylsulfanyl)ethanone.
What is the SMILES notation for 1-[(2R)-2-methylpiperidin-1-yl]-2-(2-methylsulfonylethylsulfanyl)ethanone?
The canonical SMILES for 1-[(2R)-2-methylpiperidin-1-yl]-2-(2-methylsulfonylethylsulfanyl)ethanone is C[C@@H]1CCCCN1C(=O)CSCCS(C)(=O)=O.
What is the InChIKey of 1-[(2R)-2-methylpiperidin-1-yl]-2-(2-methylsulfonylethylsulfanyl)ethanone?
The InChIKey is RQZTZAAELMQISQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H21NO3S2/c1-10-5-3-4-6-12(10)11(13)9-16-7-8-17(2,14)15/h10H,3-9H2,1-2H3/t10-/m1/s1.
What are the key properties of 1-[(2R)-2-methylpiperidin-1-yl]-2-(2-methylsulfonylethylsulfanyl)ethanone?
1-[(2R)-2-methylpiperidin-1-yl]-2-(2-methylsulfonylethylsulfanyl)ethanone has a molecular weight of 279.43 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methylpiperidin-1-yl]-2-(2-methylsulfonylethylsulfanyl)ethanone is sourced from PubChem (CID 95326540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).