(3S,4S)-4-(4-fluoropiperidin-1-yl)-1,1-dioxothiolan-3-ol

C9H16FNO3S — CID 126846807

IUPAC(3S,4S)-4-(4-fluoropiperidin-1-yl)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H](N2CCC(F)CC2)C1
InChIInChI=1S/C9H16FNO3S/c10-7-1-3-11(4-2-7)8-5-15(13,14)6-9(8)12/h7-9,12H,1-6H2/t8-,9-/m1/s1
InChIKeyAGUYDYQHSLXUML-RKDXNWHRSA-N
MW237.30 g/mol
LogP-0.42
Rot. Bonds1

About (3S,4S)-4-(4-fluoropiperidin-1-yl)-1,1-dioxothiolan-3-ol

(3S,4S)-4-(4-fluoropiperidin-1-yl)-1,1-dioxothiolan-3-ol (PubChem CID 126846807) has the molecular formula C9H16FNO3S and a molecular weight of 237.30 g/mol. Its IUPAC name is (3S,4S)-4-(4-fluoropiperidin-1-yl)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(4-fluoropiperidin-1-yl)-1,1-dioxothiolan-3-ol
PubChem CID126846807
Molecular FormulaC9H16FNO3S
Molecular Weight237.30 g/mol
Exact Mass237.08
IUPAC Name(3S,4S)-4-(4-fluoropiperidin-1-yl)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H](N2CCC(F)CC2)C1
InChIInChI=1S/C9H16FNO3S/c10-7-1-3-11(4-2-7)8-5-15(13,14)6-9(8)12/h7-9,12H,1-6H2/t8-,9-/m1/s1
InChIKeyAGUYDYQHSLXUML-RKDXNWHRSA-N
XLogP-0.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-fluoropiperidin-1-yl)-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4S)-4-(4-fluoropiperidin-1-yl)-1,1-dioxothiolan-3-ol (CID 126846807) is (3S,4S)-4-(4-fluoropiperidin-1-yl)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4S)-4-(4-fluoropiperidin-1-yl)-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4S)-4-(4-fluoropiperidin-1-yl)-1,1-dioxothiolan-3-ol is O=S1(=O)C[C@@H](O)[C@H](N2CCC(F)CC2)C1.
What is the InChIKey of (3S,4S)-4-(4-fluoropiperidin-1-yl)-1,1-dioxothiolan-3-ol?
The InChIKey is AGUYDYQHSLXUML-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H16FNO3S/c10-7-1-3-11(4-2-7)8-5-15(13,14)6-9(8)12/h7-9,12H,1-6H2/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-4-(4-fluoropiperidin-1-yl)-1,1-dioxothiolan-3-ol?
(3S,4S)-4-(4-fluoropiperidin-1-yl)-1,1-dioxothiolan-3-ol has a molecular weight of 237.30 g/mol, XLogP of -0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-fluoropiperidin-1-yl)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 126846807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).