1-methylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid

C12H18N2O6S2 — CID 2902954

IUPAC1-methylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid
SMILESCS(=O)(=O)N1CCN(Cc2cccs2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C10H16N2O2S2.C2H2O4/c1-16(13,14)12-6-4-11(5-7-12)9-10-3-2-8-15-10;3-1(4)2(5)6/h2-3,8H,4-7,9H2,1H3;(H,3,4)(H,5,6)
InChIKeyVZHKFONQZYIXDU-UHFFFAOYSA-N
MW350.42 g/mol
LogP-0.02
Rot. Bonds3

About 1-methylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid

1-methylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid (PubChem CID 2902954) has the molecular formula C12H18N2O6S2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-methylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid
PubChem CID2902954
Molecular FormulaC12H18N2O6S2
Molecular Weight350.42 g/mol
Exact Mass350.06
IUPAC Name1-methylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid
SMILESCS(=O)(=O)N1CCN(Cc2cccs2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C10H16N2O2S2.C2H2O4/c1-16(13,14)12-6-4-11(5-7-12)9-10-3-2-8-15-10;3-1(4)2(5)6/h2-3,8H,4-7,9H2,1H3;(H,3,4)(H,5,6)
InChIKeyVZHKFONQZYIXDU-UHFFFAOYSA-N
XLogP-0.02
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid?
The IUPAC name of 1-methylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid (CID 2902954) is 1-methylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid.
What is the SMILES notation for 1-methylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid?
The canonical SMILES for 1-methylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid is CS(=O)(=O)N1CCN(Cc2cccs2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-methylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid?
The InChIKey is VZHKFONQZYIXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S2.C2H2O4/c1-16(13,14)12-6-4-11(5-7-12)9-10-3-2-8-15-10;3-1(4)2(5)6/h2-3,8H,4-7,9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-methylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid?
1-methylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid has a molecular weight of 350.42 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid is sourced from PubChem (CID 2902954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).