(3S)-3-(4-ethylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

C15H25ClN2OS — CID 171189770

IUPAC(3S)-3-(4-ethylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCCSc1ccc([C@H](CCO)N2CCNCC2)cc1.Cl
InChIInChI=1S/C15H24N2OS.ClH/c1-2-19-14-5-3-13(4-6-14)15(7-12-18)17-10-8-16-9-11-17;/h3-6,15-16,18H,2,7-12H2,1H3;1H/t15-;/m0./s1
InChIKeyIZZCELZAFKVNBL-RSAXXLAASA-N
MW316.90 g/mol
LogP2.55
Rot. Bonds6

About (3S)-3-(4-ethylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-3-(4-ethylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171189770) has the molecular formula C15H25ClN2OS and a molecular weight of 316.90 g/mol. Its IUPAC name is (3S)-3-(4-ethylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(4-ethylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171189770
Molecular FormulaC15H25ClN2OS
Molecular Weight316.90 g/mol
Exact Mass316.14
IUPAC Name(3S)-3-(4-ethylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCCSc1ccc([C@H](CCO)N2CCNCC2)cc1.Cl
InChIInChI=1S/C15H24N2OS.ClH/c1-2-19-14-5-3-13(4-6-14)15(7-12-18)17-10-8-16-9-11-17;/h3-6,15-16,18H,2,7-12H2,1H3;1H/t15-;/m0./s1
InChIKeyIZZCELZAFKVNBL-RSAXXLAASA-N
XLogP2.55
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.90
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 96846750
1-[(1R)-1-(4-ethylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171173138
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173429
4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171188975
4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171188974
(3R)-3-(4-phenylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189192
(3S)-3-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)propan-1-ol;hydrochloride
CID 171189675
1-[(1R)-1-(4-methylsulfanylphenyl)pentyl]piperazine;dihydrochloride
CID 171308234
(3S)-3-(4-ethylsulfanylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178104
3-(4-propylsulfanylphenyl)-3-pyrrolidin-1-ylpropan-1-ol
CID 83935710
(3S)-3-piperazin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol
CID 171189780
(3S)-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 171174156

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-ethylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-(4-ethylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171189770) is (3S)-3-(4-ethylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-(4-ethylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-(4-ethylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is CCSc1ccc([C@H](CCO)N2CCNCC2)cc1.Cl.
What is the InChIKey of (3S)-3-(4-ethylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is IZZCELZAFKVNBL-RSAXXLAASA-N. The full InChI is InChI=1S/C15H24N2OS.ClH/c1-2-19-14-5-3-13(4-6-14)15(7-12-18)17-10-8-16-9-11-17;/h3-6,15-16,18H,2,7-12H2,1H3;1H/t15-;/m0./s1.
What are the key properties of (3S)-3-(4-ethylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-3-(4-ethylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 316.90 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-ethylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171189770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).