1-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazine

C12H16N2S — CID 89435551

IUPAC1-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazine
SMILESC1=CC2SC=CC2C(N2CCNCC2)=C1
InChIInChI=1S/C12H16N2S/c1-2-11(14-7-5-13-6-8-14)10-4-9-15-12(10)3-1/h1-4,9-10,12-13H,5-8H2
InChIKeyZVKXTVSLTBILHR-UHFFFAOYSA-N
MW220.34 g/mol
LogP1.59
Rot. Bonds1

About 1-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazine

1-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazine (PubChem CID 89435551) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazine.

Molecular Properties

Compound Name1-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazine
PubChem CID89435551
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name1-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazine
SMILESC1=CC2SC=CC2C(N2CCNCC2)=C1
InChIInChI=1S/C12H16N2S/c1-2-11(14-7-5-13-6-8-14)10-4-9-15-12(10)3-1/h1-4,9-10,12-13H,5-8H2
InChIKeyZVKXTVSLTBILHR-UHFFFAOYSA-N
XLogP1.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazine?
The IUPAC name of 1-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazine (CID 89435551) is 1-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazine.
What is the SMILES notation for 1-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazine?
The canonical SMILES for 1-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazine is C1=CC2SC=CC2C(N2CCNCC2)=C1.
What is the InChIKey of 1-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazine?
The InChIKey is ZVKXTVSLTBILHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-2-11(14-7-5-13-6-8-14)10-4-9-15-12(10)3-1/h1-4,9-10,12-13H,5-8H2.
What are the key properties of 1-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazine?
1-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazine has a molecular weight of 220.34 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazine is sourced from PubChem (CID 89435551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).