3-(3,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one

C15H19F2NO2S — CID 43422277

IUPAC3-(3,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccc(F)c(F)c1)N1CCCC(CO)C1
InChIInChI=1S/C15H19F2NO2S/c16-13-4-3-12(8-14(13)17)21-7-5-15(20)18-6-1-2-11(9-18)10-19/h3-4,8,11,19H,1-2,5-7,9-10H2
InChIKeyZXUIUHKACWGHSK-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.68
Rot. Bonds5

About 3-(3,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one

3-(3,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one (PubChem CID 43422277) has the molecular formula C15H19F2NO2S and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
PubChem CID43422277
Molecular FormulaC15H19F2NO2S
Molecular Weight315.38 g/mol
Exact Mass315.11
IUPAC Name3-(3,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccc(F)c(F)c1)N1CCCC(CO)C1
InChIInChI=1S/C15H19F2NO2S/c16-13-4-3-12(8-14(13)17)21-7-5-15(20)18-6-1-2-11(9-18)10-19/h3-4,8,11,19H,1-2,5-7,9-10H2
InChIKeyZXUIUHKACWGHSK-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.68
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-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one (CID 43422277) is 3-(3,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one is O=C(CCSc1ccc(F)c(F)c1)N1CCCC(CO)C1.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The InChIKey is ZXUIUHKACWGHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2S/c16-13-4-3-12(8-14(13)17)21-7-5-15(20)18-6-1-2-11(9-18)10-19/h3-4,8,11,19H,1-2,5-7,9-10H2.
What are the key properties of 3-(3,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one?
3-(3,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one has a molecular weight of 315.38 g/mol, XLogP of 2.68, 5 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-(hydroxymethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 43422277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).