2-[1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid

C15H19F2NO2S — CID 141033579

IUPAC2-[1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(CCSc2cc(F)cc(F)c2)C1
InChIInChI=1S/C15H19F2NO2S/c16-12-7-13(17)9-14(8-12)21-5-4-18-3-1-2-11(10-18)6-15(19)20/h7-9,11H,1-6,10H2,(H,19,20)
InChIKeyZMENCYLGOSLDMA-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.24
Rot. Bonds6

About 2-[1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid

2-[1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid (PubChem CID 141033579) has the molecular formula C15H19F2NO2S and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-[1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
PubChem CID141033579
Molecular FormulaC15H19F2NO2S
Molecular Weight315.38 g/mol
Exact Mass315.11
IUPAC Name2-[1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(CCSc2cc(F)cc(F)c2)C1
InChIInChI=1S/C15H19F2NO2S/c16-12-7-13(17)9-14(8-12)21-5-4-18-3-1-2-11(10-18)6-15(19)20/h7-9,11H,1-6,10H2,(H,19,20)
InChIKeyZMENCYLGOSLDMA-UHFFFAOYSA-N
XLogP3.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid (CID 141033579) is 2-[1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(CCSc2cc(F)cc(F)c2)C1.
What is the InChIKey of 2-[1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid?
The InChIKey is ZMENCYLGOSLDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2S/c16-12-7-13(17)9-14(8-12)21-5-4-18-3-1-2-11(10-18)6-15(19)20/h7-9,11H,1-6,10H2,(H,19,20).
What are the key properties of 2-[1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid?
2-[1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid has a molecular weight of 315.38 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 141033579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).