1-[2-(4-tert-butylphenyl)sulfanylphenyl]piperazine;hydrochloride

C20H27ClN2S — CID 53237663

IUPAC1-[2-(4-tert-butylphenyl)sulfanylphenyl]piperazine;hydrochloride
SMILESCC(C)(C)c1ccc(Sc2ccccc2N2CCNCC2)cc1.Cl
InChIInChI=1S/C20H26N2S.ClH/c1-20(2,3)16-8-10-17(11-9-16)23-19-7-5-4-6-18(19)22-14-12-21-13-15-22;/h4-11,21H,12-15H2,1-3H3;1H
InChIKeyJBYIRSHDOBNQGW-UHFFFAOYSA-N
MW362.97 g/mol
LogP4.97
Rot. Bonds3

About 1-[2-(4-tert-butylphenyl)sulfanylphenyl]piperazine;hydrochloride

1-[2-(4-tert-butylphenyl)sulfanylphenyl]piperazine;hydrochloride (PubChem CID 53237663) has the molecular formula C20H27ClN2S and a molecular weight of 362.97 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)sulfanylphenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)sulfanylphenyl]piperazine;hydrochloride
PubChem CID53237663
Molecular FormulaC20H27ClN2S
Molecular Weight362.97 g/mol
Exact Mass362.16
IUPAC Name1-[2-(4-tert-butylphenyl)sulfanylphenyl]piperazine;hydrochloride
SMILESCC(C)(C)c1ccc(Sc2ccccc2N2CCNCC2)cc1.Cl
InChIInChI=1S/C20H26N2S.ClH/c1-20(2,3)16-8-10-17(11-9-16)23-19-7-5-4-6-18(19)22-14-12-21-13-15-22;/h4-11,21H,12-15H2,1-3H3;1H
InChIKeyJBYIRSHDOBNQGW-UHFFFAOYSA-N
XLogP4.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.97
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylsulfanylphenyl)piperazine;hydrochloride
CID 76852196
1-[2-(2,3-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride
CID 53237898
1-[2-[2,4-bis(trifluoromethyl)phenyl]sulfanylphenyl]piperazine
CID 177359911
1-[2-(trifluoromethylsulfanyl)phenyl]piperazine
CID 83325862
1-[2-[2-methyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]piperazine;sulfuric acid
CID 138628169
3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid
CID 118753351
1-(2-piperazin-1-ylphenyl)piperazine;hydrobromide
CID 118703673
acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane
CID 145260602
4,6-dimethoxy-2-(2-piperazin-1-ylphenyl)sulfanylpyrimidine
CID 141426269
1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine
CID 53238123
1-[2-[4-(dideuteriomethyl)-2-methylphenyl]sulfanylphenyl]piperazine
CID 86342092
1-[2-(2-methylbutan-2-yl)phenyl]piperazine
CID 155119866

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)sulfanylphenyl]piperazine;hydrochloride?
The IUPAC name of 1-[2-(4-tert-butylphenyl)sulfanylphenyl]piperazine;hydrochloride (CID 53237663) is 1-[2-(4-tert-butylphenyl)sulfanylphenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)sulfanylphenyl]piperazine;hydrochloride?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)sulfanylphenyl]piperazine;hydrochloride is CC(C)(C)c1ccc(Sc2ccccc2N2CCNCC2)cc1.Cl.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)sulfanylphenyl]piperazine;hydrochloride?
The InChIKey is JBYIRSHDOBNQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S.ClH/c1-20(2,3)16-8-10-17(11-9-16)23-19-7-5-4-6-18(19)22-14-12-21-13-15-22;/h4-11,21H,12-15H2,1-3H3;1H.
What are the key properties of 1-[2-(4-tert-butylphenyl)sulfanylphenyl]piperazine;hydrochloride?
1-[2-(4-tert-butylphenyl)sulfanylphenyl]piperazine;hydrochloride has a molecular weight of 362.97 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)sulfanylphenyl]piperazine;hydrochloride is sourced from PubChem (CID 53237663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).