3-phenylsulfanyl-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]propan-1-one

C18H23NO2S — CID 90505291

IUPAC3-phenylsulfanyl-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]propan-1-one
SMILESC#CCOCC1CCCN(C(=O)CCSc2ccccc2)C1
InChIInChI=1S/C18H23NO2S/c1-2-12-21-15-16-7-6-11-19(14-16)18(20)10-13-22-17-8-4-3-5-9-17/h1,3-5,8-9,16H,6-7,10-15H2
InChIKeyOVZWEKFOWREPMA-UHFFFAOYSA-N
MW317.45 g/mol
LogP3.06
Rot. Bonds7

About 3-phenylsulfanyl-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]propan-1-one

3-phenylsulfanyl-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]propan-1-one (PubChem CID 90505291) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is 3-phenylsulfanyl-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenylsulfanyl-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]propan-1-one
PubChem CID90505291
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name3-phenylsulfanyl-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]propan-1-one
SMILESC#CCOCC1CCCN(C(=O)CCSc2ccccc2)C1
InChIInChI=1S/C18H23NO2S/c1-2-12-21-15-16-7-6-11-19(14-16)18(20)10-13-22-17-8-4-3-5-9-17/h1,3-5,8-9,16H,6-7,10-15H2
InChIKeyOVZWEKFOWREPMA-UHFFFAOYSA-N
XLogP3.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one
CID 62357288
2-(4-chlorophenoxy)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone
CID 90505402
2-(3,4-dimethoxyphenyl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone
CID 90505418
methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate
CID 19061809
N-(2-methoxyethyl)-3-(prop-2-ynoxymethyl)piperidine-1-carboxamide
CID 90505607
4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 110638417
N-(3-methylphenyl)-3-(prop-2-ynoxymethyl)piperidine-1-carboxamide
CID 90505574
(3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 119174244
(3R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 81126736
(2R)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 78922340
1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one
CID 119103876
3-amino-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 102560007

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-phenylsulfanyl-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]propan-1-one (CID 90505291) is 3-phenylsulfanyl-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-phenylsulfanyl-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-phenylsulfanyl-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]propan-1-one is C#CCOCC1CCCN(C(=O)CCSc2ccccc2)C1.
What is the InChIKey of 3-phenylsulfanyl-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]propan-1-one?
The InChIKey is OVZWEKFOWREPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-2-12-21-15-16-7-6-11-19(14-16)18(20)10-13-22-17-8-4-3-5-9-17/h1,3-5,8-9,16H,6-7,10-15H2.
What are the key properties of 3-phenylsulfanyl-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]propan-1-one?
3-phenylsulfanyl-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]propan-1-one has a molecular weight of 317.45 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 90505291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).