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

C14H19ClN2O3S — CID 39967537

IUPAC(3R,4R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@H](O)[C@@H](N2CCN(c3ccccc3Cl)CC2)C1
InChIInChI=1S/C14H19ClN2O3S/c15-11-3-1-2-4-12(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-/m0/s1
InChIKeyCRYVRLLTCKZRFB-KBPBESRZSA-N
MW330.84 g/mol
LogP0.62
Rot. Bonds2

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

(3R,4R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol (PubChem CID 39967537) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is (3R,4R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
PubChem CID39967537
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name(3R,4R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@H](O)[C@@H](N2CCN(c3ccccc3Cl)CC2)C1
InChIInChI=1S/C14H19ClN2O3S/c15-11-3-1-2-4-12(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-/m0/s1
InChIKeyCRYVRLLTCKZRFB-KBPBESRZSA-N
XLogP0.62
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-Chloro-phenylamino)-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-ol
CID 3154107
Thiophene-3-ol, 4-[(2-chlorophenyl)amino]tetrahydro-, 1,1-dioxide
CID 2830165
(3S,4R)-4-(4-Chloro-phenylamino)-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-ol
CID 6974601
(3R,4R)-4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 155512834
1-[4-(2-Chlorophenyl)piperazin-1-yl]-3-(4-fluorophenyl)sulfinylpropan-2-ol
CID 21545581
(3R,4R)-4-[4-(2-chlorophenyl)pyrazin-1-yl]-1,1-dioxothiolan-3-ol
CID 154700515
cis-4-(o-Chloroanilino)thiolan-3-ol
CID 129792829
4-[4-(4-Fluorophenyl)piperazin-1-yl]tetrahydrothiophene-3-ol 1,1-dioxide
CID 17593747
(3S,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 29105453
(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 29105454
(3S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 29105455
(3R,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 29105456

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3R,4R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol (CID 39967537) is (3R,4R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3R,4R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3R,4R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol is O=S1(=O)C[C@H](O)[C@@H](N2CCN(c3ccccc3Cl)CC2)C1.
What is the InChIKey of (3R,4R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The InChIKey is CRYVRLLTCKZRFB-KBPBESRZSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c15-11-3-1-2-4-12(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-/m0/s1.
What are the key properties of (3R,4R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
(3R,4R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol has a molecular weight of 330.84 g/mol, XLogP of 0.62, 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-chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 39967537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).