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

C19H24ClN2OS+ — CID 6986660

IUPAC(2R)-1-(3-chlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
SMILESO[C@@H](CSc1cccc(Cl)c1)C[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H23ClN2OS/c20-16-5-4-8-19(13-16)24-15-18(23)14-21-9-11-22(12-10-21)17-6-2-1-3-7-17/h1-8,13,18,23H,9-12,14-15H2/p+1/t18-/m1/s1
InChIKeyNSNRUVWGIWQUCM-GOSISDBHSA-O
MW363.93 g/mol
LogP2.20
Rot. Bonds6

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

(2R)-1-(3-chlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol (PubChem CID 6986660) has the molecular formula C19H24ClN2OS+ and a molecular weight of 363.93 g/mol. Its IUPAC name is (2R)-1-(3-chlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3-chlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
PubChem CID6986660
Molecular FormulaC19H24ClN2OS+
Molecular Weight363.93 g/mol
Exact Mass363.13
IUPAC Name(2R)-1-(3-chlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
SMILESO[C@@H](CSc1cccc(Cl)c1)C[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H23ClN2OS/c20-16-5-4-8-19(13-16)24-15-18(23)14-21-9-11-22(12-10-21)17-6-2-1-3-7-17/h1-8,13,18,23H,9-12,14-15H2/p+1/t18-/m1/s1
InChIKeyNSNRUVWGIWQUCM-GOSISDBHSA-O
XLogP2.20
TPSA27.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.93
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-1-(3-chlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol with MolForge

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Related Compounds

(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol
CID 6986712
(2R)-1-(4-fluorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 6986666
3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1,1-diphenylpropan-2-ol
CID 56927865
(2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol
CID 6986717
(1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol
CID 7036655
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 8669668
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 7390288
(2R)-1-(3,4-dichlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1478990
4-(3-chlorophenyl)sulfanylbutane-1,3-diol
CID 104827170
(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
CID 92856413
(2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 6980328
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylphenyl)acetamide
CID 2124469

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-chlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-(3-chlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol (CID 6986660) is (2R)-1-(3-chlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(3-chlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(3-chlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol is O[C@@H](CSc1cccc(Cl)c1)C[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of (2R)-1-(3-chlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
The InChIKey is NSNRUVWGIWQUCM-GOSISDBHSA-O. The full InChI is InChI=1S/C19H23ClN2OS/c20-16-5-4-8-19(13-16)24-15-18(23)14-21-9-11-22(12-10-21)17-6-2-1-3-7-17/h1-8,13,18,23H,9-12,14-15H2/p+1/t18-/m1/s1.
What are the key properties of (2R)-1-(3-chlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
(2R)-1-(3-chlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol has a molecular weight of 363.93 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-chlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol is sourced from PubChem (CID 6986660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).