1-[2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)ethyl]piperazine

C15H22N2OS — CID 117446768

IUPAC1-[2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)ethyl]piperazine
SMILESCC1(C)Oc2cc(CCN3CCNCC3)ccc2S1
InChIInChI=1S/C15H22N2OS/c1-15(2)18-13-11-12(3-4-14(13)19-15)5-8-17-9-6-16-7-10-17/h3-4,11,16H,5-10H2,1-2H3
InChIKeySPVVPYCOABKBOF-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.35
Rot. Bonds3

About 1-[2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)ethyl]piperazine

1-[2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)ethyl]piperazine (PubChem CID 117446768) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-[2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-[2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)ethyl]piperazine
PubChem CID117446768
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name1-[2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)ethyl]piperazine
SMILESCC1(C)Oc2cc(CCN3CCNCC3)ccc2S1
InChIInChI=1S/C15H22N2OS/c1-15(2)18-13-11-12(3-4-14(13)19-15)5-8-17-9-6-16-7-10-17/h3-4,11,16H,5-10H2,1-2H3
InChIKeySPVVPYCOABKBOF-UHFFFAOYSA-N
XLogP2.35
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazine
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1-[2-(3-bromophenyl)ethyl]piperazine
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N,N-dimethyl-1-[3-(2-piperazin-1-ylethyl)phenyl]methanamine
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1,3-dimethyl-5-(2-piperazin-1-ylethyl)benzimidazol-2-one
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CID 137346950

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)ethyl]piperazine?
The IUPAC name of 1-[2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)ethyl]piperazine (CID 117446768) is 1-[2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)ethyl]piperazine.
What is the SMILES notation for 1-[2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)ethyl]piperazine?
The canonical SMILES for 1-[2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)ethyl]piperazine is CC1(C)Oc2cc(CCN3CCNCC3)ccc2S1.
What is the InChIKey of 1-[2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)ethyl]piperazine?
The InChIKey is SPVVPYCOABKBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-15(2)18-13-11-12(3-4-14(13)19-15)5-8-17-9-6-16-7-10-17/h3-4,11,16H,5-10H2,1-2H3.
What are the key properties of 1-[2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)ethyl]piperazine?
1-[2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)ethyl]piperazine has a molecular weight of 278.42 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)ethyl]piperazine is sourced from PubChem (CID 117446768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).