1-[(1R)-2-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine

C16H26N2S — CID 171304812

IUPAC1-[(1R)-2-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine
SMILESCCC(C)[C@H](c1ccc(SC)cc1)N1CCNCC1
InChIInChI=1S/C16H26N2S/c1-4-13(2)16(18-11-9-17-10-12-18)14-5-7-15(19-3)8-6-14/h5-8,13,16-17H,4,9-12H2,1-3H3/t13?,16-/m1/s1
InChIKeyKIVRKZIHBFKMGB-FQNRMIAFSA-N
MW278.46 g/mol
LogP3.40
Rot. Bonds5

About 1-[(1R)-2-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine

1-[(1R)-2-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine (PubChem CID 171304812) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 1-[(1R)-2-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-2-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine
PubChem CID171304812
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name1-[(1R)-2-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine
SMILESCCC(C)[C@H](c1ccc(SC)cc1)N1CCNCC1
InChIInChI=1S/C16H26N2S/c1-4-13(2)16(18-11-9-17-10-12-18)14-5-7-15(19-3)8-6-14/h5-8,13,16-17H,4,9-12H2,1-3H3/t13?,16-/m1/s1
InChIKeyKIVRKZIHBFKMGB-FQNRMIAFSA-N
XLogP3.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304229
1-[(1S)-2,2-difluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine
CID 171294567
1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]butyl]piperazine
CID 171304266
1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304499
N-[4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenyl]acetamide
CID 171304592
1-[(1S)-2-methyl-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171304997
1-[(1R)-1-(furan-3-yl)-2-methylbutyl]piperazine
CID 171304796
1-[(1R)-2-methyl-1-naphthalen-2-ylbutyl]piperazine
CID 171304370
1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305673
N-[4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenyl]acetamide;dihydrochloride
CID 171304593
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304375
1-[(1R)-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]piperazine
CID 171304664

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine?
The IUPAC name of 1-[(1R)-2-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine (CID 171304812) is 1-[(1R)-2-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine.
What is the SMILES notation for 1-[(1R)-2-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine?
The canonical SMILES for 1-[(1R)-2-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine is CCC(C)[C@H](c1ccc(SC)cc1)N1CCNCC1.
What is the InChIKey of 1-[(1R)-2-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine?
The InChIKey is KIVRKZIHBFKMGB-FQNRMIAFSA-N. The full InChI is InChI=1S/C16H26N2S/c1-4-13(2)16(18-11-9-17-10-12-18)14-5-7-15(19-3)8-6-14/h5-8,13,16-17H,4,9-12H2,1-3H3/t13?,16-/m1/s1.
What are the key properties of 1-[(1R)-2-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine?
1-[(1R)-2-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine has a molecular weight of 278.46 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine is sourced from PubChem (CID 171304812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).