(3R,4R)-4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol

C14H18ClFN2O3S — CID 155512834

IUPAC(3R,4R)-4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@H](O)[C@@H](N2CCN(c3ccc(F)cc3Cl)CC2)C1
InChIInChI=1S/C14H18ClFN2O3S/c15-11-7-10(16)1-2-12(11)17-3-5-18(6-4-17)13-8-22(20,21)9-14(13)19/h1-2,7,13-14,19H,3-6,8-9H2/t13-,14-/m0/s1
InChIKeySOZNCMOWUADYRE-KBPBESRZSA-N
MW348.83 g/mol
LogP0.76
Rot. Bonds2

About (3R,4R)-4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol

(3R,4R)-4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol (PubChem CID 155512834) has the molecular formula C14H18ClFN2O3S and a molecular weight of 348.83 g/mol. Its IUPAC name is (3R,4R)-4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
PubChem CID155512834
Molecular FormulaC14H18ClFN2O3S
Molecular Weight348.83 g/mol
Exact Mass348.07
IUPAC Name(3R,4R)-4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@H](O)[C@@H](N2CCN(c3ccc(F)cc3Cl)CC2)C1
InChIInChI=1S/C14H18ClFN2O3S/c15-11-7-10(16)1-2-12(11)17-3-5-18(6-4-17)13-8-22(20,21)9-14(13)19/h1-2,7,13-14,19H,3-6,8-9H2/t13-,14-/m0/s1
InChIKeySOZNCMOWUADYRE-KBPBESRZSA-N
XLogP0.76
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3R,4R)-4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol (CID 155512834) is (3R,4R)-4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3R,4R)-4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3R,4R)-4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol is O=S1(=O)C[C@H](O)[C@@H](N2CCN(c3ccc(F)cc3Cl)CC2)C1.
What is the InChIKey of (3R,4R)-4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The InChIKey is SOZNCMOWUADYRE-KBPBESRZSA-N. The full InChI is InChI=1S/C14H18ClFN2O3S/c15-11-7-10(16)1-2-12(11)17-3-5-18(6-4-17)13-8-22(20,21)9-14(13)19/h1-2,7,13-14,19H,3-6,8-9H2/t13-,14-/m0/s1.
What are the key properties of (3R,4R)-4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
(3R,4R)-4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol has a molecular weight of 348.83 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 155512834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).