(2R)-1-(4-fluorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol

C19H24FN2OS+ — CID 6986666

IUPAC(2R)-1-(4-fluorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
SMILESO[C@@H](CSc1ccc(F)cc1)C[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H23FN2OS/c20-16-6-8-19(9-7-16)24-15-18(23)14-21-10-12-22(13-11-21)17-4-2-1-3-5-17/h1-9,18,23H,10-15H2/p+1/t18-/m1/s1
InChIKeyUHHJMQRPTZJRPZ-GOSISDBHSA-O
MW347.48 g/mol
LogP1.68
Rot. Bonds6

About (2R)-1-(4-fluorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol

(2R)-1-(4-fluorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol (PubChem CID 6986666) has the molecular formula C19H24FN2OS+ and a molecular weight of 347.48 g/mol. Its IUPAC name is (2R)-1-(4-fluorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-fluorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
PubChem CID6986666
Molecular FormulaC19H24FN2OS+
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name(2R)-1-(4-fluorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
SMILESO[C@@H](CSc1ccc(F)cc1)C[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H23FN2OS/c20-16-6-8-19(9-7-16)24-15-18(23)14-21-10-12-22(13-11-21)17-4-2-1-3-5-17/h1-9,18,23H,10-15H2/p+1/t18-/m1/s1
InChIKeyUHHJMQRPTZJRPZ-GOSISDBHSA-O
XLogP1.68
TPSA27.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol
CID 6986717
(2R)-1-(3-chlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 6986660
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol
CID 6986712
(2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 7125007
(2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 1476177
(2S)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7150283
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6988839
(2R)-1-(3,4-dichlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1478990
(2S)-1-(2-chlorophenyl)sulfanyl-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1476156
(2R)-1-(1-chloronaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7125230
N-(4-fluorophenyl)-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
CID 2697479
(1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
CID 6952641

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-fluorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-(4-fluorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol (CID 6986666) is (2R)-1-(4-fluorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(4-fluorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(4-fluorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol is O[C@@H](CSc1ccc(F)cc1)C[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of (2R)-1-(4-fluorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
The InChIKey is UHHJMQRPTZJRPZ-GOSISDBHSA-O. The full InChI is InChI=1S/C19H23FN2OS/c20-16-6-8-19(9-7-16)24-15-18(23)14-21-10-12-22(13-11-21)17-4-2-1-3-5-17/h1-9,18,23H,10-15H2/p+1/t18-/m1/s1.
What are the key properties of (2R)-1-(4-fluorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
(2R)-1-(4-fluorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol has a molecular weight of 347.48 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-fluorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol is sourced from PubChem (CID 6986666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).