1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]butyl]piperazine;dihydrochloride

C20H27Cl3N2S — CID 171283416

IUPAC1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]butyl]piperazine;dihydrochloride
SMILESCCC[C@@H](c1ccccc1Sc1ccc(Cl)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C20H25ClN2S.2ClH/c1-2-5-19(23-14-12-22-13-15-23)18-6-3-4-7-20(18)24-17-10-8-16(21)9-11-17;;/h3-4,6-11,19,22H,2,5,12-15H2,1H3;2*1H/t19-;;/m0../s1
InChIKeyYUBVADQIVOOWLZ-TXEPZDRESA-N
MW433.88 g/mol
LogP6.08
Rot. Bonds6

About 1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]butyl]piperazine;dihydrochloride

1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]butyl]piperazine;dihydrochloride (PubChem CID 171283416) has the molecular formula C20H27Cl3N2S and a molecular weight of 433.88 g/mol. Its IUPAC name is 1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]butyl]piperazine;dihydrochloride
PubChem CID171283416
Molecular FormulaC20H27Cl3N2S
Molecular Weight433.88 g/mol
Exact Mass432.10
IUPAC Name1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]butyl]piperazine;dihydrochloride
SMILESCCC[C@@H](c1ccccc1Sc1ccc(Cl)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C20H25ClN2S.2ClH/c1-2-5-19(23-14-12-22-13-15-23)18-6-3-4-7-20(18)24-17-10-8-16(21)9-11-17;;/h3-4,6-11,19,22H,2,5,12-15H2,1H3;2*1H/t19-;;/m0../s1
InChIKeyYUBVADQIVOOWLZ-TXEPZDRESA-N
XLogP6.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.88
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-[2-(4-chlorophenyl)sulfanylphenyl]butyl]piperazine;dihydrochloride
CID 171296036
1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171167494
1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]-2-fluoroethyl]piperazine
CID 171182175
1-[(1R)-1-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropyl]piperazine
CID 171296041
1-[(1S)-1-(2,4-dichlorophenyl)butyl]piperazine;dihydrochloride
CID 171281865
1-[(1S)-1-(2-iodophenyl)butyl]piperazine
CID 171280679
1-[(1R)-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171286917
1-[(S)-[2-(4-chlorophenyl)sulfanylphenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171283412
1-[(1S)-1-(2-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308642
1-[(1R)-1-(2-tert-butylsulfanylphenyl)pentyl]piperazine;dihydrochloride
CID 171308376
1-[(1R)-1-(2,3-difluorophenyl)butyl]piperazine
CID 171169482
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
CID 171287330

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]butyl]piperazine;dihydrochloride (CID 171283416) is 1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]butyl]piperazine;dihydrochloride is CCC[C@@H](c1ccccc1Sc1ccc(Cl)cc1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]butyl]piperazine;dihydrochloride?
The InChIKey is YUBVADQIVOOWLZ-TXEPZDRESA-N. The full InChI is InChI=1S/C20H25ClN2S.2ClH/c1-2-5-19(23-14-12-22-13-15-23)18-6-3-4-7-20(18)24-17-10-8-16(21)9-11-17;;/h3-4,6-11,19,22H,2,5,12-15H2,1H3;2*1H/t19-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]butyl]piperazine;dihydrochloride?
1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]butyl]piperazine;dihydrochloride has a molecular weight of 433.88 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171283416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).