2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone

C16H22FNO2S — CID 62356253

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
SMILESO=C(CSCc1ccc(F)cc1)N1CCCC(CCO)C1
InChIInChI=1S/C16H22FNO2S/c17-15-5-3-14(4-6-15)11-21-12-16(20)18-8-1-2-13(10-18)7-9-19/h3-6,13,19H,1-2,7-12H2
InChIKeyMHEDHRXJJOABHI-UHFFFAOYSA-N
MW311.42 g/mol
LogP2.68
Rot. Bonds6

About 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone

2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone (PubChem CID 62356253) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
PubChem CID62356253
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
SMILESO=C(CSCc1ccc(F)cc1)N1CCCC(CCO)C1
InChIInChI=1S/C16H22FNO2S/c17-15-5-3-14(4-6-15)11-21-12-16(20)18-8-1-2-13(10-18)7-9-19/h3-6,13,19H,1-2,7-12H2
InChIKeyMHEDHRXJJOABHI-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone (CID 62356253) is 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone is O=C(CSCc1ccc(F)cc1)N1CCCC(CCO)C1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone?
The InChIKey is MHEDHRXJJOABHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2S/c17-15-5-3-14(4-6-15)11-21-12-16(20)18-8-1-2-13(10-18)7-9-19/h3-6,13,19H,1-2,7-12H2.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone?
2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone has a molecular weight of 311.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 62356253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).