3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)propan-1-one

C14H17F2NO2S — CID 43393880

IUPAC3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)propan-1-one
SMILESO=C(CCSc1ccc(F)c(F)c1)N1CCCC(O)C1
InChIInChI=1S/C14H17F2NO2S/c15-12-4-3-11(8-13(12)16)20-7-5-14(19)17-6-1-2-10(18)9-17/h3-4,8,10,18H,1-2,5-7,9H2
InChIKeyHLGNLHAUIIYICK-UHFFFAOYSA-N
MW301.36 g/mol
LogP2.43
Rot. Bonds4

About 3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)propan-1-one

3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)propan-1-one (PubChem CID 43393880) has the molecular formula C14H17F2NO2S and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)propan-1-one
PubChem CID43393880
Molecular FormulaC14H17F2NO2S
Molecular Weight301.36 g/mol
Exact Mass301.09
IUPAC Name3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)propan-1-one
SMILESO=C(CCSc1ccc(F)c(F)c1)N1CCCC(O)C1
InChIInChI=1S/C14H17F2NO2S/c15-12-4-3-11(8-13(12)16)20-7-5-14(19)17-6-1-2-10(18)9-17/h3-4,8,10,18H,1-2,5-7,9H2
InChIKeyHLGNLHAUIIYICK-UHFFFAOYSA-N
XLogP2.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)propan-1-one (CID 43393880) is 3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)propan-1-one is O=C(CCSc1ccc(F)c(F)c1)N1CCCC(O)C1.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)propan-1-one?
The InChIKey is HLGNLHAUIIYICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2S/c15-12-4-3-11(8-13(12)16)20-7-5-14(19)17-6-1-2-10(18)9-17/h3-4,8,10,18H,1-2,5-7,9H2.
What are the key properties of 3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)propan-1-one?
3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)propan-1-one has a molecular weight of 301.36 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)propan-1-one is sourced from PubChem (CID 43393880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).