(3S)-3-(2-tert-butylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride

C19H33ClN2OS — CID 171190872

IUPAC(3S)-3-(2-tert-butylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCC(C)(C)Sc1ccccc1[C@@H](N1CCNCC1)C(C)(C)CO.Cl
InChIInChI=1S/C19H32N2OS.ClH/c1-18(2,3)23-16-9-7-6-8-15(16)17(19(4,5)14-22)21-12-10-20-11-13-21;/h6-9,17,20,22H,10-14H2,1-5H3;1H/t17-;/m1./s1
InChIKeyABKLRESJNIRVDX-UNTBIKODSA-N
MW373.01 g/mol
LogP3.96
Rot. Bonds5

About (3S)-3-(2-tert-butylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-3-(2-tert-butylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171190872) has the molecular formula C19H33ClN2OS and a molecular weight of 373.01 g/mol. Its IUPAC name is (3S)-3-(2-tert-butylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(2-tert-butylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171190872
Molecular FormulaC19H33ClN2OS
Molecular Weight373.01 g/mol
Exact Mass372.20
IUPAC Name(3S)-3-(2-tert-butylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCC(C)(C)Sc1ccccc1[C@@H](N1CCNCC1)C(C)(C)CO.Cl
InChIInChI=1S/C19H32N2OS.ClH/c1-18(2,3)23-16-9-7-6-8-15(16)17(19(4,5)14-22)21-12-10-20-11-13-21;/h6-9,17,20,22H,10-14H2,1-5H3;1H/t17-;/m1./s1
InChIKeyABKLRESJNIRVDX-UNTBIKODSA-N
XLogP3.96
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.01
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(2,3-dichlorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190034
(3R)-3-(2-ethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189996
2-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoic acid;hydrochloride
CID 171189956
(3R)-3-(2-chloro-3-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171176270
1-[(1S)-1-(2-tert-butylsulfanylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171181349
1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303139
4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]naphthalen-1-ol
CID 171190699
(3R)-3-(3-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178483
(3S)-3-(3-fluoro-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171175810
(3R)-3-(4-bromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190451
(3R)-3-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171178289
(3R)-3-(5-bromo-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190576

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-tert-butylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-(2-tert-butylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171190872) is (3S)-3-(2-tert-butylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-(2-tert-butylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-(2-tert-butylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride is CC(C)(C)Sc1ccccc1[C@@H](N1CCNCC1)C(C)(C)CO.Cl.
What is the InChIKey of (3S)-3-(2-tert-butylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is ABKLRESJNIRVDX-UNTBIKODSA-N. The full InChI is InChI=1S/C19H32N2OS.ClH/c1-18(2,3)23-16-9-7-6-8-15(16)17(19(4,5)14-22)21-12-10-20-11-13-21;/h6-9,17,20,22H,10-14H2,1-5H3;1H/t17-;/m1./s1.
What are the key properties of (3S)-3-(2-tert-butylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-3-(2-tert-butylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 373.01 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-tert-butylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171190872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).