1-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]ethanethiol

C8H16FNS — CID 163547590

IUPAC1-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]ethanethiol
SMILESCC(S)[C@@H]1CNC[C@@](C)(F)C1
InChIInChI=1S/C8H16FNS/c1-6(11)7-3-8(2,9)5-10-4-7/h6-7,10-11H,3-5H2,1-2H3/t6?,7-,8-/m0/s1
InChIKeyFGJNXBCORCAYQE-ALKRTJFJSA-N
MW177.29 g/mol
LogP1.64
Rot. Bonds1

About 1-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]ethanethiol

1-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]ethanethiol (PubChem CID 163547590) has the molecular formula C8H16FNS and a molecular weight of 177.29 g/mol. Its IUPAC name is 1-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]ethanethiol.

Molecular Properties

Compound Name1-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]ethanethiol
PubChem CID163547590
Molecular FormulaC8H16FNS
Molecular Weight177.29 g/mol
Exact Mass177.10
IUPAC Name1-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]ethanethiol
SMILESCC(S)[C@@H]1CNC[C@@](C)(F)C1
InChIInChI=1S/C8H16FNS/c1-6(11)7-3-8(2,9)5-10-4-7/h6-7,10-11H,3-5H2,1-2H3/t6?,7-,8-/m0/s1
InChIKeyFGJNXBCORCAYQE-ALKRTJFJSA-N
XLogP1.64
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-fluoro-4-(2-methylpropyl)piperidine
CID 58286890
(3R)-3-fluoro-4-propylpiperidine
CID 68317472
3-Fluoro-4-(2-methylpropyl)piperidine
CID 76741495
3-Fluoro-4-propylpiperidine
CID 77477412
4-Fluoro-4-(2-methylpropyl)piperidine
CID 83815665
4-(1-Fluoro-2-methylpropyl)piperidine
CID 83853848
4-(2-Fluoropropyl)piperidine
CID 84649033
(3S)-3-fluoro-4-propylpiperidine
CID 143775479
3-(1-Fluoroethyl)-5-methylpiperidine
CID 144175383
2-Fluoro-4-(2-methylpropyl)piperidine
CID 145372066
3-Ethyl-5-(fluoromethyl)piperidine
CID 154686945
(3S)-5-ethyl-3-fluoro-3-methylpiperidine
CID 155399392

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]ethanethiol?
The IUPAC name of 1-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]ethanethiol (CID 163547590) is 1-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]ethanethiol.
What is the SMILES notation for 1-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]ethanethiol?
The canonical SMILES for 1-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]ethanethiol is CC(S)[C@@H]1CNC[C@@](C)(F)C1.
What is the InChIKey of 1-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]ethanethiol?
The InChIKey is FGJNXBCORCAYQE-ALKRTJFJSA-N. The full InChI is InChI=1S/C8H16FNS/c1-6(11)7-3-8(2,9)5-10-4-7/h6-7,10-11H,3-5H2,1-2H3/t6?,7-,8-/m0/s1.
What are the key properties of 1-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]ethanethiol?
1-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]ethanethiol has a molecular weight of 177.29 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]ethanethiol is sourced from PubChem (CID 163547590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).