(3S,4S)-3-fluoro-1-(3-sulfanyloxypropyl)piperidin-4-ol

C8H16FNO2S — CID 139447094

IUPAC(3S,4S)-3-fluoro-1-(3-sulfanyloxypropyl)piperidin-4-ol
SMILESO[C@H]1CCN(CCCOS)C[C@@H]1F
InChIInChI=1S/C8H16FNO2S/c9-7-6-10(3-1-5-12-13)4-2-8(7)11/h7-8,11,13H,1-6H2/t7-,8-/m0/s1
InChIKeyQJSZLDNRJPESAT-YUMQZZPRSA-N
MW209.29 g/mol
LogP0.64
Rot. Bonds4

About (3S,4S)-3-fluoro-1-(3-sulfanyloxypropyl)piperidin-4-ol

(3S,4S)-3-fluoro-1-(3-sulfanyloxypropyl)piperidin-4-ol (PubChem CID 139447094) has the molecular formula C8H16FNO2S and a molecular weight of 209.29 g/mol. Its IUPAC name is (3S,4S)-3-fluoro-1-(3-sulfanyloxypropyl)piperidin-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-fluoro-1-(3-sulfanyloxypropyl)piperidin-4-ol
PubChem CID139447094
Molecular FormulaC8H16FNO2S
Molecular Weight209.29 g/mol
Exact Mass209.09
IUPAC Name(3S,4S)-3-fluoro-1-(3-sulfanyloxypropyl)piperidin-4-ol
SMILESO[C@H]1CCN(CCCOS)C[C@@H]1F
InChIInChI=1S/C8H16FNO2S/c9-7-6-10(3-1-5-12-13)4-2-8(7)11/h7-8,11,13H,1-6H2/t7-,8-/m0/s1
InChIKeyQJSZLDNRJPESAT-YUMQZZPRSA-N
XLogP0.64
TPSA32.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-fluoro-1-(3-sulfanyloxypropyl)piperidin-4-ol?
The IUPAC name of (3S,4S)-3-fluoro-1-(3-sulfanyloxypropyl)piperidin-4-ol (CID 139447094) is (3S,4S)-3-fluoro-1-(3-sulfanyloxypropyl)piperidin-4-ol.
What is the SMILES notation for (3S,4S)-3-fluoro-1-(3-sulfanyloxypropyl)piperidin-4-ol?
The canonical SMILES for (3S,4S)-3-fluoro-1-(3-sulfanyloxypropyl)piperidin-4-ol is O[C@H]1CCN(CCCOS)C[C@@H]1F.
What is the InChIKey of (3S,4S)-3-fluoro-1-(3-sulfanyloxypropyl)piperidin-4-ol?
The InChIKey is QJSZLDNRJPESAT-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H16FNO2S/c9-7-6-10(3-1-5-12-13)4-2-8(7)11/h7-8,11,13H,1-6H2/t7-,8-/m0/s1.
What are the key properties of (3S,4S)-3-fluoro-1-(3-sulfanyloxypropyl)piperidin-4-ol?
(3S,4S)-3-fluoro-1-(3-sulfanyloxypropyl)piperidin-4-ol has a molecular weight of 209.29 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-fluoro-1-(3-sulfanyloxypropyl)piperidin-4-ol is sourced from PubChem (CID 139447094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).