(3R,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol

C14H19FN2O3S — CID 29105456

IUPAC(3R,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](N2CCN(c3ccc(F)cc3)CC2)[C@@H](O)C1
InChIInChI=1S/C14H19FN2O3S/c15-11-1-3-12(4-2-11)16-5-7-17(8-6-16)13-9-21(19,20)10-14(13)18/h1-4,13-14,18H,5-10H2/t13-,14+/m1/s1
InChIKeySTXMHHKAALOWCT-KGLIPLIRSA-N
MW314.38 g/mol
LogP0.11
Rot. Bonds2

About (3R,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol

(3R,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol (PubChem CID 29105456) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is (3R,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
PubChem CID29105456
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name(3R,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](N2CCN(c3ccc(F)cc3)CC2)[C@@H](O)C1
InChIInChI=1S/C14H19FN2O3S/c15-11-1-3-12(4-2-11)16-5-7-17(8-6-16)13-9-21(19,20)10-14(13)18/h1-4,13-14,18H,5-10H2/t13-,14+/m1/s1
InChIKeySTXMHHKAALOWCT-KGLIPLIRSA-N
XLogP0.11
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3R,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol (CID 29105456) is (3R,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3R,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3R,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol is O=S1(=O)C[C@@H](N2CCN(c3ccc(F)cc3)CC2)[C@@H](O)C1.
What is the InChIKey of (3R,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The InChIKey is STXMHHKAALOWCT-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c15-11-1-3-12(4-2-11)16-5-7-17(8-6-16)13-9-21(19,20)10-14(13)18/h1-4,13-14,18H,5-10H2/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
(3R,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol has a molecular weight of 314.38 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 29105456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).