2-(2,5-dichlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone

C14H17Cl2NO2S — CID 115875001

IUPAC2-(2,5-dichlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
SMILESCC1(O)CCCN(C(=O)CSc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C14H17Cl2NO2S/c1-14(19)5-2-6-17(9-14)13(18)8-20-12-7-10(15)3-4-11(12)16/h3-4,7,19H,2,5-6,8-9H2,1H3
InChIKeyPUFKMLARBCFJIP-UHFFFAOYSA-N
MW334.27 g/mol
LogP3.46
Rot. Bonds3

About 2-(2,5-dichlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone

2-(2,5-dichlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone (PubChem CID 115875001) has the molecular formula C14H17Cl2NO2S and a molecular weight of 334.27 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
PubChem CID115875001
Molecular FormulaC14H17Cl2NO2S
Molecular Weight334.27 g/mol
Exact Mass333.04
IUPAC Name2-(2,5-dichlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
SMILESCC1(O)CCCN(C(=O)CSc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C14H17Cl2NO2S/c1-14(19)5-2-6-17(9-14)13(18)8-20-12-7-10(15)3-4-11(12)16/h3-4,7,19H,2,5-6,8-9H2,1H3
InChIKeyPUFKMLARBCFJIP-UHFFFAOYSA-N
XLogP3.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone (CID 115875001) is 2-(2,5-dichlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(2,5-dichlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(2,5-dichlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone is CC1(O)CCCN(C(=O)CSc2cc(Cl)ccc2Cl)C1.
What is the InChIKey of 2-(2,5-dichlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone?
The InChIKey is PUFKMLARBCFJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO2S/c1-14(19)5-2-6-17(9-14)13(18)8-20-12-7-10(15)3-4-11(12)16/h3-4,7,19H,2,5-6,8-9H2,1H3.
What are the key properties of 2-(2,5-dichlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone?
2-(2,5-dichlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone has a molecular weight of 334.27 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 115875001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).