(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol

C19H23Cl2N2OS+ — CID 6986712

IUPAC(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol
SMILESO[C@@H](CSc1cccc(Cl)c1)C[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H22Cl2N2OS/c20-15-3-1-5-17(11-15)23-9-7-22(8-10-23)13-18(24)14-25-19-6-2-4-16(21)12-19/h1-6,11-12,18,24H,7-10,13-14H2/p+1/t18-/m1/s1
InChIKeyPTLBRGFSIHPASR-GOSISDBHSA-O
MW398.38 g/mol
LogP2.85
Rot. Bonds6

About (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol

(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol (PubChem CID 6986712) has the molecular formula C19H23Cl2N2OS+ and a molecular weight of 398.38 g/mol. Its IUPAC name is (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol
PubChem CID6986712
Molecular FormulaC19H23Cl2N2OS+
Molecular Weight398.38 g/mol
Exact Mass397.09
IUPAC Name(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol
SMILESO[C@@H](CSc1cccc(Cl)c1)C[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H22Cl2N2OS/c20-15-3-1-5-17(11-15)23-9-7-22(8-10-23)13-18(24)14-25-19-6-2-4-16(21)12-19/h1-6,11-12,18,24H,7-10,13-14H2/p+1/t18-/m1/s1
InChIKeyPTLBRGFSIHPASR-GOSISDBHSA-O
XLogP2.85
TPSA27.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol with MolForge

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Related Compounds

(2R)-1-(3-chlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 6986660
(1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol
CID 7036655
3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1,1-diphenylpropan-2-ol
CID 56927865
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 8669668
(2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol
CID 6986717
(2R)-1-(4-fluorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 6986666
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 7390288
(2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 6980328
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7371361
4-(3-chlorophenyl)sulfanylbutane-1,3-diol
CID 104827170
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylphenyl)acetamide
CID 2124469
1-(3-bromophenyl)sulfanyl-3-(3-chlorophenyl)sulfanylpropan-2-ol
CID 66160238

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol?
The IUPAC name of (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol (CID 6986712) is (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol.
What is the SMILES notation for (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol?
The canonical SMILES for (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol is O[C@@H](CSc1cccc(Cl)c1)C[NH+]1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol?
The InChIKey is PTLBRGFSIHPASR-GOSISDBHSA-O. The full InChI is InChI=1S/C19H22Cl2N2OS/c20-15-3-1-5-17(11-15)23-9-7-22(8-10-23)13-18(24)14-25-19-6-2-4-16(21)12-19/h1-6,11-12,18,24H,7-10,13-14H2/p+1/t18-/m1/s1.
What are the key properties of (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol?
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol has a molecular weight of 398.38 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 6986712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).