1-[(R)-(2-tert-butylsulfanylphenyl)-cyclohexylmethyl]piperazine

C21H34N2S — CID 171295895

IUPAC1-[(R)-(2-tert-butylsulfanylphenyl)-cyclohexylmethyl]piperazine
SMILESCC(C)(C)Sc1ccccc1[C@@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C21H34N2S/c1-21(2,3)24-19-12-8-7-11-18(19)20(17-9-5-4-6-10-17)23-15-13-22-14-16-23/h7-8,11-12,17,20,22H,4-6,9-10,13-16H2,1-3H3/t20-/m1/s1
InChIKeyLQXLZFMZGYAAPX-HXUWFJFHSA-N
MW346.58 g/mol
LogP5.10
Rot. Bonds4

About 1-[(R)-(2-tert-butylsulfanylphenyl)-cyclohexylmethyl]piperazine

1-[(R)-(2-tert-butylsulfanylphenyl)-cyclohexylmethyl]piperazine (PubChem CID 171295895) has the molecular formula C21H34N2S and a molecular weight of 346.58 g/mol. Its IUPAC name is 1-[(R)-(2-tert-butylsulfanylphenyl)-cyclohexylmethyl]piperazine.

Molecular Properties

Compound Name1-[(R)-(2-tert-butylsulfanylphenyl)-cyclohexylmethyl]piperazine
PubChem CID171295895
Molecular FormulaC21H34N2S
Molecular Weight346.58 g/mol
Exact Mass346.24
IUPAC Name1-[(R)-(2-tert-butylsulfanylphenyl)-cyclohexylmethyl]piperazine
SMILESCC(C)(C)Sc1ccccc1[C@@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C21H34N2S/c1-21(2,3)24-19-12-8-7-11-18(19)20(17-9-5-4-6-10-17)23-15-13-22-14-16-23/h7-8,11-12,17,20,22H,4-6,9-10,13-16H2,1-3H3/t20-/m1/s1
InChIKeyLQXLZFMZGYAAPX-HXUWFJFHSA-N
XLogP5.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-(2-tert-butylsulfanylphenyl)-cyclopropylmethyl]piperazine
CID 171295889
1-[(R)-cyclohexyl-[2-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;hydrochloride
CID 171172586
1-[(S)-cyclopentyl-(2-methylphenyl)methyl]piperazine
CID 171280314
1-[cyclobutyl(phenyl)methyl]piperazine
CID 82288990
1-[(S)-cyclohexyl-(2,3-dimethylphenyl)methyl]piperazine;dihydrochloride
CID 171275812
1-[(S)-cyclohexyl-[2-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171166606
1-[(S)-(2-chloro-3-pyridinyl)-cyclohexylmethyl]piperazine
CID 171273137
1-[(R)-(2-chloro-3-pyridinyl)-cyclohexylmethyl]piperazine
CID 171285765
1-[(S)-(4-tert-butylphenyl)-cyclobutylmethyl]piperazine
CID 95488327
1-[(R)-cyclohexyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine
CID 171171176
1-[(S)-cyclohexyl-(4-methylsulfanylphenyl)methyl]piperazine;dihydrochloride
CID 171281956
1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171272631

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(2-tert-butylsulfanylphenyl)-cyclohexylmethyl]piperazine?
The IUPAC name of 1-[(R)-(2-tert-butylsulfanylphenyl)-cyclohexylmethyl]piperazine (CID 171295895) is 1-[(R)-(2-tert-butylsulfanylphenyl)-cyclohexylmethyl]piperazine.
What is the SMILES notation for 1-[(R)-(2-tert-butylsulfanylphenyl)-cyclohexylmethyl]piperazine?
The canonical SMILES for 1-[(R)-(2-tert-butylsulfanylphenyl)-cyclohexylmethyl]piperazine is CC(C)(C)Sc1ccccc1[C@@H](C1CCCCC1)N1CCNCC1.
What is the InChIKey of 1-[(R)-(2-tert-butylsulfanylphenyl)-cyclohexylmethyl]piperazine?
The InChIKey is LQXLZFMZGYAAPX-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H34N2S/c1-21(2,3)24-19-12-8-7-11-18(19)20(17-9-5-4-6-10-17)23-15-13-22-14-16-23/h7-8,11-12,17,20,22H,4-6,9-10,13-16H2,1-3H3/t20-/m1/s1.
What are the key properties of 1-[(R)-(2-tert-butylsulfanylphenyl)-cyclohexylmethyl]piperazine?
1-[(R)-(2-tert-butylsulfanylphenyl)-cyclohexylmethyl]piperazine has a molecular weight of 346.58 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(2-tert-butylsulfanylphenyl)-cyclohexylmethyl]piperazine is sourced from PubChem (CID 171295895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).