(3R,4S)-3-fluoro-1-methylpiperidine-4-thiol

C6H12FNS — CID 157047720

IUPAC(3R,4S)-3-fluoro-1-methylpiperidine-4-thiol
SMILESCN1CC[C@H](S)[C@H](F)C1
InChIInChI=1S/C6H12FNS/c1-8-3-2-6(9)5(7)4-8/h5-6,9H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyQMFOZORMFXTYDW-RITPCOANSA-N
MW149.23 g/mol
LogP0.96
Rot. Bonds

About (3R,4S)-3-fluoro-1-methylpiperidine-4-thiol

(3R,4S)-3-fluoro-1-methylpiperidine-4-thiol (PubChem CID 157047720) has the molecular formula C6H12FNS and a molecular weight of 149.23 g/mol. Its IUPAC name is (3R,4S)-3-fluoro-1-methylpiperidine-4-thiol.

Molecular Properties

Compound Name(3R,4S)-3-fluoro-1-methylpiperidine-4-thiol
PubChem CID157047720
Molecular FormulaC6H12FNS
Molecular Weight149.23 g/mol
Exact Mass149.07
IUPAC Name(3R,4S)-3-fluoro-1-methylpiperidine-4-thiol
SMILESCN1CC[C@H](S)[C@H](F)C1
InChIInChI=1S/C6H12FNS/c1-8-3-2-6(9)5(7)4-8/h5-6,9H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyQMFOZORMFXTYDW-RITPCOANSA-N
XLogP0.96
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.23
LogP ≤ 50.96
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 (3R,4S)-3-fluoro-1-methylpiperidine-4-thiol?
The IUPAC name of (3R,4S)-3-fluoro-1-methylpiperidine-4-thiol (CID 157047720) is (3R,4S)-3-fluoro-1-methylpiperidine-4-thiol.
What is the SMILES notation for (3R,4S)-3-fluoro-1-methylpiperidine-4-thiol?
The canonical SMILES for (3R,4S)-3-fluoro-1-methylpiperidine-4-thiol is CN1CC[C@H](S)[C@H](F)C1.
What is the InChIKey of (3R,4S)-3-fluoro-1-methylpiperidine-4-thiol?
The InChIKey is QMFOZORMFXTYDW-RITPCOANSA-N. The full InChI is InChI=1S/C6H12FNS/c1-8-3-2-6(9)5(7)4-8/h5-6,9H,2-4H2,1H3/t5-,6+/m1/s1.
What are the key properties of (3R,4S)-3-fluoro-1-methylpiperidine-4-thiol?
(3R,4S)-3-fluoro-1-methylpiperidine-4-thiol has a molecular weight of 149.23 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-fluoro-1-methylpiperidine-4-thiol is sourced from PubChem (CID 157047720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).