1-[2-[2-methyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]piperazine;sulfuric acid

C18H21F3N2O4S2 — CID 138628169

IUPAC1-[2-[2-methyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]piperazine;sulfuric acid
SMILESCc1cc(C(F)(F)F)ccc1Sc1ccccc1N1CCNCC1.O=S(=O)(O)O
InChIInChI=1S/C18H19F3N2S.H2O4S/c1-13-12-14(18(19,20)21)6-7-16(13)24-17-5-3-2-4-15(17)23-10-8-22-9-11-23;1-5(2,3)4/h2-7,12,22H,8-11H2,1H3;(H2,1,2,3,4)
InChIKeyPILCEXVFFBUPQD-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.92
Rot. Bonds3

About 1-[2-[2-methyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]piperazine;sulfuric acid

1-[2-[2-methyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]piperazine;sulfuric acid (PubChem CID 138628169) has the molecular formula C18H21F3N2O4S2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 1-[2-[2-methyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]piperazine;sulfuric acid.

Molecular Properties

Compound Name1-[2-[2-methyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]piperazine;sulfuric acid
PubChem CID138628169
Molecular FormulaC18H21F3N2O4S2
Molecular Weight450.50 g/mol
Exact Mass450.09
IUPAC Name1-[2-[2-methyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]piperazine;sulfuric acid
SMILESCc1cc(C(F)(F)F)ccc1Sc1ccccc1N1CCNCC1.O=S(=O)(O)O
InChIInChI=1S/C18H19F3N2S.H2O4S/c1-13-12-14(18(19,20)21)6-7-16(13)24-17-5-3-2-4-15(17)23-10-8-22-9-11-23;1-5(2,3)4/h2-7,12,22H,8-11H2,1H3;(H2,1,2,3,4)
InChIKeyPILCEXVFFBUPQD-UHFFFAOYSA-N
XLogP3.92
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2,4-bis(trifluoromethyl)phenyl]sulfanylphenyl]piperazine
CID 177359911
3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid
CID 118753351
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid
CID 118277120
bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid
CID 172741870
acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane
CID 145260602
1-[2-[4-(dideuteriomethyl)-2-methylphenyl]sulfanylphenyl]piperazine
CID 86342092
2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
CID 159928623
1-[2-(4-tert-butylphenyl)sulfanylphenyl]piperazine;hydrochloride
CID 53237663
1-[2-(2,3-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride
CID 53237898
1,2-dibromobenzene;2,4-dimethylbenzenethiol;bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);piperazine;hydrobromide
CID 167628758
1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine
CID 53238123
1-[2-(trifluoromethylsulfanyl)phenyl]piperazine
CID 83325862

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-methyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]piperazine;sulfuric acid?
The IUPAC name of 1-[2-[2-methyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]piperazine;sulfuric acid (CID 138628169) is 1-[2-[2-methyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]piperazine;sulfuric acid.
What is the SMILES notation for 1-[2-[2-methyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]piperazine;sulfuric acid?
The canonical SMILES for 1-[2-[2-methyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]piperazine;sulfuric acid is Cc1cc(C(F)(F)F)ccc1Sc1ccccc1N1CCNCC1.O=S(=O)(O)O.
What is the InChIKey of 1-[2-[2-methyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]piperazine;sulfuric acid?
The InChIKey is PILCEXVFFBUPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2S.H2O4S/c1-13-12-14(18(19,20)21)6-7-16(13)24-17-5-3-2-4-15(17)23-10-8-22-9-11-23;1-5(2,3)4/h2-7,12,22H,8-11H2,1H3;(H2,1,2,3,4).
What are the key properties of 1-[2-[2-methyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]piperazine;sulfuric acid?
1-[2-[2-methyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]piperazine;sulfuric acid has a molecular weight of 450.50 g/mol, XLogP of 3.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-methyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]piperazine;sulfuric acid is sourced from PubChem (CID 138628169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).