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

C14H19FN2O3S — CID 29105455

IUPAC(3S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H](N2CCN(c3ccc(F)cc3)CC2)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-ZIAGYGMSSA-N
MW314.38 g/mol
LogP0.11
Rot. Bonds2

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

(3S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol (PubChem CID 29105455) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is (3S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
PubChem CID29105455
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name(3S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H](N2CCN(c3ccc(F)cc3)CC2)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-ZIAGYGMSSA-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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Related Compounds

(3R,4R)-4-[4-(2-Chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 39967537
1-[(4-Fluorophenyl)sulfanyl]-3-(4-phenylpiperazino)-2-propanol
CID 4420821
(3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-[3-(methylthio)propyl]-3-piperidinol
CID 23723619
(3S,4R)-3-hydroxy-4-(phenylamino)thiolane-1,1-dione
CID 2772257
4-Anilinotetrahydro-3-thiophenol 1,1-dioxide
CID 2818401
(3R,4R)-4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 155512834
1-(2,5-Difluorophenyl)-4-(2-propylsulfonylethyl)piperazine
CID 71861438
(3R,4R)-1-Methanesulfonyl-4-(4-phenylpiperazin-1-YL)pyrrolidin-3-OL
CID 110108717
1-(2-Fluoro-4-methanesulfonyl-phenyl)-piperidin-4-ol
CID 4420058
1-[2-Fluoro-4-(methylsulphonyl)phenyl]-4-(2-hydroxyethyl)piperazine
CID 4694707
4-(4-Fluoroanilino)tetrahydro-3-thiophenol 1,1-dioxide
CID 614854
3-[4-(4-Fluorophenyl)piperazinyl]thiolane-1,1-dione
CID 4202170

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol (CID 29105455) is (3S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol is O=S1(=O)C[C@@H](O)[C@H](N2CCN(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of (3S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The InChIKey is STXMHHKAALOWCT-ZIAGYGMSSA-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 (3S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
(3S,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 (3S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 29105455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).