1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone

C14H19NOS — CID 110672438

IUPAC1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(CSc2ccccc2)C1
InChIInChI=1S/C14H19NOS/c1-12(16)15-9-5-6-13(10-15)11-17-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-11H2,1H3
InChIKeyWOCMIISQMSFJEY-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.04
Rot. Bonds3

About 1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone

1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone (PubChem CID 110672438) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone
PubChem CID110672438
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(CSc2ccccc2)C1
InChIInChI=1S/C14H19NOS/c1-12(16)15-9-5-6-13(10-15)11-17-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-11H2,1H3
InChIKeyWOCMIISQMSFJEY-UHFFFAOYSA-N
XLogP3.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopropyl-[3-(phenylsulfanylmethyl)piperidin-1-yl]methanone
CID 110672442
(3S)-N-cyclopropyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 96566331
(2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 96568475
2-amino-2-phenyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 120593719
(2S)-1-[(3S)-3-aminopiperidin-1-yl]-2-methyl-3-phenylsulfanylpropan-1-one
CID 124594002
[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 96568451
(2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 99849554
(5-methylfuran-2-yl)-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 97318596
cyclobutyl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone
CID 110672481
1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 110254207
2-[3-(methylsulfanylmethyl)piperidine-1-carbonyl]benzoic acid
CID 121498037
tert-butyl 3-(pyridin-4-ylsulfanylmethyl)piperidine-1-carboxylate
CID 71302837

Frequently Asked Questions

What is the IUPAC name of 1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone (CID 110672438) is 1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone is CC(=O)N1CCCC(CSc2ccccc2)C1.
What is the InChIKey of 1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone?
The InChIKey is WOCMIISQMSFJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-12(16)15-9-5-6-13(10-15)11-17-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-11H2,1H3.
What are the key properties of 1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone?
1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone has a molecular weight of 249.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 110672438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).