methanesulfonic acid;1-[(4-methylsulfanylphenyl)methyl]piperazine

C13H22N2O3S2 — CID 3042109

IUPACmethanesulfonic acid;1-[(4-methylsulfanylphenyl)methyl]piperazine
SMILESCS(=O)(=O)O.CSc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C12H18N2S.CH4O3S/c1-15-12-4-2-11(3-5-12)10-14-8-6-13-7-9-14;1-5(2,3)4/h2-5,13H,6-10H2,1H3;1H3,(H,2,3,4)
InChIKeyCIWCJPSEVQLWGD-UHFFFAOYSA-N
MW318.46 g/mol
LogP1.32
Rot. Bonds3

About methanesulfonic acid;1-[(4-methylsulfanylphenyl)methyl]piperazine

methanesulfonic acid;1-[(4-methylsulfanylphenyl)methyl]piperazine (PubChem CID 3042109) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is methanesulfonic acid;1-[(4-methylsulfanylphenyl)methyl]piperazine.

Molecular Properties

Compound Namemethanesulfonic acid;1-[(4-methylsulfanylphenyl)methyl]piperazine
PubChem CID3042109
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC Namemethanesulfonic acid;1-[(4-methylsulfanylphenyl)methyl]piperazine
SMILESCS(=O)(=O)O.CSc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C12H18N2S.CH4O3S/c1-15-12-4-2-11(3-5-12)10-14-8-6-13-7-9-14;1-5(2,3)4/h2-5,13H,6-10H2,1H3;1H3,(H,2,3,4)
InChIKeyCIWCJPSEVQLWGD-UHFFFAOYSA-N
XLogP1.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;1-[(4-methylsulfanylphenyl)methyl]piperazine?
The IUPAC name of methanesulfonic acid;1-[(4-methylsulfanylphenyl)methyl]piperazine (CID 3042109) is methanesulfonic acid;1-[(4-methylsulfanylphenyl)methyl]piperazine.
What is the SMILES notation for methanesulfonic acid;1-[(4-methylsulfanylphenyl)methyl]piperazine?
The canonical SMILES for methanesulfonic acid;1-[(4-methylsulfanylphenyl)methyl]piperazine is CS(=O)(=O)O.CSc1ccc(CN2CCNCC2)cc1.
What is the InChIKey of methanesulfonic acid;1-[(4-methylsulfanylphenyl)methyl]piperazine?
The InChIKey is CIWCJPSEVQLWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S.CH4O3S/c1-15-12-4-2-11(3-5-12)10-14-8-6-13-7-9-14;1-5(2,3)4/h2-5,13H,6-10H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;1-[(4-methylsulfanylphenyl)methyl]piperazine?
methanesulfonic acid;1-[(4-methylsulfanylphenyl)methyl]piperazine has a molecular weight of 318.46 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;1-[(4-methylsulfanylphenyl)methyl]piperazine is sourced from PubChem (CID 3042109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).