2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone

C14H18FNO2S — CID 43403321

IUPAC2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCCC(CO)C1
InChIInChI=1S/C14H18FNO2S/c15-12-3-5-13(6-4-12)19-10-14(18)16-7-1-2-11(8-16)9-17/h3-6,11,17H,1-2,7-10H2
InChIKeyNKEZXNTWEMQZIC-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.15
Rot. Bonds4

About 2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone

2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 43403321) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID43403321
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCCC(CO)C1
InChIInChI=1S/C14H18FNO2S/c15-12-3-5-13(6-4-12)19-10-14(18)16-7-1-2-11(8-16)9-17/h3-6,11,17H,1-2,7-10H2
InChIKeyNKEZXNTWEMQZIC-UHFFFAOYSA-N
XLogP2.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone (CID 43403321) is 2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone is O=C(CSc1ccc(F)cc1)N1CCCC(CO)C1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is NKEZXNTWEMQZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2S/c15-12-3-5-13(6-4-12)19-10-14(18)16-7-1-2-11(8-16)9-17/h3-6,11,17H,1-2,7-10H2.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone?
2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 283.37 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 43403321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).