1-ethyl-4-(4-phenylsulfanylbutyl)piperazine;oxalic acid

C18H28N2O4S — CID 2961167

IUPAC1-ethyl-4-(4-phenylsulfanylbutyl)piperazine;oxalic acid
SMILESCCN1CCN(CCCCSc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H26N2S.C2H2O4/c1-2-17-11-13-18(14-12-17)10-6-7-15-19-16-8-4-3-5-9-16;3-1(4)2(5)6/h3-5,8-9H,2,6-7,10-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyJHYUZZZAWXFKMX-UHFFFAOYSA-N
MW368.50 g/mol
LogP2.35
Rot. Bonds7

About 1-ethyl-4-(4-phenylsulfanylbutyl)piperazine;oxalic acid

1-ethyl-4-(4-phenylsulfanylbutyl)piperazine;oxalic acid (PubChem CID 2961167) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-ethyl-4-(4-phenylsulfanylbutyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-ethyl-4-(4-phenylsulfanylbutyl)piperazine;oxalic acid
PubChem CID2961167
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name1-ethyl-4-(4-phenylsulfanylbutyl)piperazine;oxalic acid
SMILESCCN1CCN(CCCCSc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H26N2S.C2H2O4/c1-2-17-11-13-18(14-12-17)10-6-7-15-19-16-8-4-3-5-9-16;3-1(4)2(5)6/h3-5,8-9H,2,6-7,10-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyJHYUZZZAWXFKMX-UHFFFAOYSA-N
XLogP2.35
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(6-phenylsulfanylhexyl)pyrrolidine
CID 11857934
4-methyl-1-(4-phenylsulfanylbutyl)piperidine-4-carboxylic acid
CID 175209892
4-(4-phenylsulfanylbutyl)morpholine
CID 2993740
4-methyl-4-nitroso-1-(4-phenylsulfanylbutyl)piperidine
CID 123799791
1-(3-phenylsulfanylpropyl)piperidine;hydrochloride
CID 3038686
1-ethyl-4-[3-(2-phenylphenoxy)propyl]piperazine;oxalic acid
CID 2961405
7-(4-phenylsulfanylbutyl)-2,7-diazaspiro[3.5]nonane
CID 170584124
1-[3-(2-benzylphenoxy)propyl]-4-ethylpiperazine;oxalic acid
CID 2961060
4-(4-ethylpiperazin-1-yl)-1-phenylbutan-1-ol
CID 20795319
1-ethyl-4-(3-phenoxypropyl)piperazine
CID 51072960
1-methyl-4-[2-(2-phenylsulfanylethoxy)ethyl]piperazine
CID 2992878
1-[4-(4-chlorophenyl)sulfanylbutyl]-4-methylpiperazine
CID 2299558

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-phenylsulfanylbutyl)piperazine;oxalic acid?
The IUPAC name of 1-ethyl-4-(4-phenylsulfanylbutyl)piperazine;oxalic acid (CID 2961167) is 1-ethyl-4-(4-phenylsulfanylbutyl)piperazine;oxalic acid.
What is the SMILES notation for 1-ethyl-4-(4-phenylsulfanylbutyl)piperazine;oxalic acid?
The canonical SMILES for 1-ethyl-4-(4-phenylsulfanylbutyl)piperazine;oxalic acid is CCN1CCN(CCCCSc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-ethyl-4-(4-phenylsulfanylbutyl)piperazine;oxalic acid?
The InChIKey is JHYUZZZAWXFKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S.C2H2O4/c1-2-17-11-13-18(14-12-17)10-6-7-15-19-16-8-4-3-5-9-16;3-1(4)2(5)6/h3-5,8-9H,2,6-7,10-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-ethyl-4-(4-phenylsulfanylbutyl)piperazine;oxalic acid?
1-ethyl-4-(4-phenylsulfanylbutyl)piperazine;oxalic acid has a molecular weight of 368.50 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-phenylsulfanylbutyl)piperazine;oxalic acid is sourced from PubChem (CID 2961167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).