2-[(3R)-3-fluoro-1-methylpiperidin-3-yl]ethanethiol

C8H16FNS — CID 139364617

IUPAC2-[(3R)-3-fluoro-1-methylpiperidin-3-yl]ethanethiol
SMILESCN1CCC[C@@](F)(CCS)C1
InChIInChI=1S/C8H16FNS/c1-10-5-2-3-8(9,7-10)4-6-11/h11H,2-7H2,1H3/t8-/m1/s1
InChIKeyLIYJSSGDIOJPPO-MRVPVSSYSA-N
MW177.29 g/mol
LogP1.74
Rot. Bonds2

About 2-[(3R)-3-fluoro-1-methylpiperidin-3-yl]ethanethiol

2-[(3R)-3-fluoro-1-methylpiperidin-3-yl]ethanethiol (PubChem CID 139364617) has the molecular formula C8H16FNS and a molecular weight of 177.29 g/mol. Its IUPAC name is 2-[(3R)-3-fluoro-1-methylpiperidin-3-yl]ethanethiol.

Molecular Properties

Compound Name2-[(3R)-3-fluoro-1-methylpiperidin-3-yl]ethanethiol
PubChem CID139364617
Molecular FormulaC8H16FNS
Molecular Weight177.29 g/mol
Exact Mass177.10
IUPAC Name2-[(3R)-3-fluoro-1-methylpiperidin-3-yl]ethanethiol
SMILESCN1CCC[C@@](F)(CCS)C1
InChIInChI=1S/C8H16FNS/c1-10-5-2-3-8(9,7-10)4-6-11/h11H,2-7H2,1H3/t8-/m1/s1
InChIKeyLIYJSSGDIOJPPO-MRVPVSSYSA-N
XLogP1.74
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-fluoro-1-methylpiperidin-3-yl]ethanethiol?
The IUPAC name of 2-[(3R)-3-fluoro-1-methylpiperidin-3-yl]ethanethiol (CID 139364617) is 2-[(3R)-3-fluoro-1-methylpiperidin-3-yl]ethanethiol.
What is the SMILES notation for 2-[(3R)-3-fluoro-1-methylpiperidin-3-yl]ethanethiol?
The canonical SMILES for 2-[(3R)-3-fluoro-1-methylpiperidin-3-yl]ethanethiol is CN1CCC[C@@](F)(CCS)C1.
What is the InChIKey of 2-[(3R)-3-fluoro-1-methylpiperidin-3-yl]ethanethiol?
The InChIKey is LIYJSSGDIOJPPO-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H16FNS/c1-10-5-2-3-8(9,7-10)4-6-11/h11H,2-7H2,1H3/t8-/m1/s1.
What are the key properties of 2-[(3R)-3-fluoro-1-methylpiperidin-3-yl]ethanethiol?
2-[(3R)-3-fluoro-1-methylpiperidin-3-yl]ethanethiol has a molecular weight of 177.29 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-fluoro-1-methylpiperidin-3-yl]ethanethiol is sourced from PubChem (CID 139364617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).