6-piperazin-2-yl-3,4-dihydro-2H-thiochromene 1,1-dioxide

C13H18N2O2S — CID 116856203

IUPAC6-piperazin-2-yl-3,4-dihydro-2H-thiochromene 1,1-dioxide
SMILESO=S1(=O)CCCc2cc(C3CNCCN3)ccc21
InChIInChI=1S/C13H18N2O2S/c16-18(17)7-1-2-11-8-10(3-4-13(11)18)12-9-14-5-6-15-12/h3-4,8,12,14-15H,1-2,5-7,9H2
InChIKeyOAYDFZDTSWMBSO-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.64
Rot. Bonds1

About 6-piperazin-2-yl-3,4-dihydro-2H-thiochromene 1,1-dioxide

6-piperazin-2-yl-3,4-dihydro-2H-thiochromene 1,1-dioxide (PubChem CID 116856203) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 6-piperazin-2-yl-3,4-dihydro-2H-thiochromene 1,1-dioxide.

Molecular Properties

Compound Name6-piperazin-2-yl-3,4-dihydro-2H-thiochromene 1,1-dioxide
PubChem CID116856203
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name6-piperazin-2-yl-3,4-dihydro-2H-thiochromene 1,1-dioxide
SMILESO=S1(=O)CCCc2cc(C3CNCCN3)ccc21
InChIInChI=1S/C13H18N2O2S/c16-18(17)7-1-2-11-8-10(3-4-13(11)18)12-9-14-5-6-15-12/h3-4,8,12,14-15H,1-2,5-7,9H2
InChIKeyOAYDFZDTSWMBSO-UHFFFAOYSA-N
XLogP0.64
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-piperazin-2-yl-3,4-dihydro-2H-thiochromene 1,1-dioxide?
The IUPAC name of 6-piperazin-2-yl-3,4-dihydro-2H-thiochromene 1,1-dioxide (CID 116856203) is 6-piperazin-2-yl-3,4-dihydro-2H-thiochromene 1,1-dioxide.
What is the SMILES notation for 6-piperazin-2-yl-3,4-dihydro-2H-thiochromene 1,1-dioxide?
The canonical SMILES for 6-piperazin-2-yl-3,4-dihydro-2H-thiochromene 1,1-dioxide is O=S1(=O)CCCc2cc(C3CNCCN3)ccc21.
What is the InChIKey of 6-piperazin-2-yl-3,4-dihydro-2H-thiochromene 1,1-dioxide?
The InChIKey is OAYDFZDTSWMBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c16-18(17)7-1-2-11-8-10(3-4-13(11)18)12-9-14-5-6-15-12/h3-4,8,12,14-15H,1-2,5-7,9H2.
What are the key properties of 6-piperazin-2-yl-3,4-dihydro-2H-thiochromene 1,1-dioxide?
6-piperazin-2-yl-3,4-dihydro-2H-thiochromene 1,1-dioxide has a molecular weight of 266.37 g/mol, XLogP of 0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperazin-2-yl-3,4-dihydro-2H-thiochromene 1,1-dioxide is sourced from PubChem (CID 116856203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).