3-[2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethyl]thiolane 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)

C22H30F6N2O6S — CID 154887770

IUPAC3-[2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethyl]thiolane 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccccc1N1CCN(CCC2CCS(=O)(=O)C2)C(C)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.2C2HF3O2/c1-15-5-3-4-6-18(15)20-11-10-19(16(2)13-20)9-7-17-8-12-23(21,22)14-17;2*3-2(4,5)1(6)7/h3-6,16-17H,7-14H2,1-2H3;2*(H,6,7)
InChIKeyGGOSHPPKVQAECT-UHFFFAOYSA-N
MW564.55 g/mol
LogP3.60
Rot. Bonds4

About 3-[2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethyl]thiolane 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)

3-[2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethyl]thiolane 1,1-dioxide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154887770) has the molecular formula C22H30F6N2O6S and a molecular weight of 564.55 g/mol. Its IUPAC name is 3-[2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethyl]thiolane 1,1-dioxide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethyl]thiolane 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)
PubChem CID154887770
Molecular FormulaC22H30F6N2O6S
Molecular Weight564.55 g/mol
Exact Mass564.17
IUPAC Name3-[2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethyl]thiolane 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccccc1N1CCN(CCC2CCS(=O)(=O)C2)C(C)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.2C2HF3O2/c1-15-5-3-4-6-18(15)20-11-10-19(16(2)13-20)9-7-17-8-12-23(21,22)14-17;2*3-2(4,5)1(6)7/h3-6,16-17H,7-14H2,1-2H3;2*(H,6,7)
InChIKeyGGOSHPPKVQAECT-UHFFFAOYSA-N
XLogP3.60
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.55
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetic acid
CID 98770791
1-(2-cyclohexylethyl)-2-methyl-4-phenylpiperazine
CID 167218455
3-[1-(2-methylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002587
N-(1,1-dioxothiolan-3-yl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 18532804
1-[2-(4-ethyl-3-methylpiperazin-1-yl)phenyl]propan-1-one
CID 112677439
4-(2-cyclohexylethyl)-1-(2,3-dimethylphenyl)-5,6-dimethyl-1,4-diazepane
CID 142995321
[2-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methanol
CID 63608891
[1-(2-methylphenyl)piperidin-3-yl]methanol
CID 117026126
1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105123439
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]thiane 1,1-dioxide
CID 155975423
2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 70751102
2-(1,1-dioxothiolan-3-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110346624

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethyl]thiolane 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethyl]thiolane 1,1-dioxide;bis(2,2,2-trifluoroacetic acid) (CID 154887770) is 3-[2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethyl]thiolane 1,1-dioxide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethyl]thiolane 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethyl]thiolane 1,1-dioxide;bis(2,2,2-trifluoroacetic acid) is Cc1ccccc1N1CCN(CCC2CCS(=O)(=O)C2)C(C)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethyl]thiolane 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GGOSHPPKVQAECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S.2C2HF3O2/c1-15-5-3-4-6-18(15)20-11-10-19(16(2)13-20)9-7-17-8-12-23(21,22)14-17;2*3-2(4,5)1(6)7/h3-6,16-17H,7-14H2,1-2H3;2*(H,6,7).
What are the key properties of 3-[2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethyl]thiolane 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)?
3-[2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethyl]thiolane 1,1-dioxide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 564.55 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethyl]thiolane 1,1-dioxide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154887770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).