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YRWPEHWXYRKUDI-UHFFFAOYSA-N

C11H19F2NO2S — CID 153412190

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(5,5-difluoro-1-propan-2-ylpiperidin-3-yl)methylsulfanyl]acetic acid
SMILESCC(C)N1CC(CSCC(=O)O)CC(F)(F)C1
InChIInChI=1S/C11H19F2NO2S/c1-8(2)14-4-9(3-11(12,13)7-14)5-17-6-10(15)16/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyYRWPEHWXYRKUDI-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.17
Rot. Bonds5

About YRWPEHWXYRKUDI-UHFFFAOYSA-N

YRWPEHWXYRKUDI-UHFFFAOYSA-N (PubChem CID 153412190) has the molecular formula C11H19F2NO2S and a molecular weight of 267.34 g/mol. Its IUPAC name is 2-[(5,5-difluoro-1-propan-2-ylpiperidin-3-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound NameYRWPEHWXYRKUDI-UHFFFAOYSA-N
PubChem CID153412190
Molecular FormulaC11H19F2NO2S
Molecular Weight267.34 g/mol
Exact Mass267.11
IUPAC Name2-[(5,5-difluoro-1-propan-2-ylpiperidin-3-yl)methylsulfanyl]acetic acid
SMILESCC(C)N1CC(CSCC(=O)O)CC(F)(F)C1
InChIInChI=1S/C11H19F2NO2S/c1-8(2)14-4-9(3-11(12,13)7-14)5-17-6-10(15)16/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyYRWPEHWXYRKUDI-UHFFFAOYSA-N
XLogP2.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of YRWPEHWXYRKUDI-UHFFFAOYSA-N?
The IUPAC name of YRWPEHWXYRKUDI-UHFFFAOYSA-N (CID 153412190) is 2-[(5,5-difluoro-1-propan-2-ylpiperidin-3-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for YRWPEHWXYRKUDI-UHFFFAOYSA-N?
The canonical SMILES for YRWPEHWXYRKUDI-UHFFFAOYSA-N is CC(C)N1CC(CSCC(=O)O)CC(F)(F)C1.
What is the InChIKey of YRWPEHWXYRKUDI-UHFFFAOYSA-N?
The InChIKey is YRWPEHWXYRKUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO2S/c1-8(2)14-4-9(3-11(12,13)7-14)5-17-6-10(15)16/h8-9H,3-7H2,1-2H3,(H,15,16).
What are the key properties of YRWPEHWXYRKUDI-UHFFFAOYSA-N?
YRWPEHWXYRKUDI-UHFFFAOYSA-N has a molecular weight of 267.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for YRWPEHWXYRKUDI-UHFFFAOYSA-N is sourced from PubChem (CID 153412190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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