1-[(5-fluoro-2-methoxy-3-methylsulfanylphenyl)methyl]piperazine

C13H19FN2OS — CID 117429286

IUPAC1-[(5-fluoro-2-methoxy-3-methylsulfanylphenyl)methyl]piperazine
SMILESCOc1c(CN2CCNCC2)cc(F)cc1SC
InChIInChI=1S/C13H19FN2OS/c1-17-13-10(7-11(14)8-12(13)18-2)9-16-5-3-15-4-6-16/h7-8,15H,3-6,9H2,1-2H3
InChIKeyURXKNZXYSPOUKD-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.96
Rot. Bonds4

About 1-[(5-fluoro-2-methoxy-3-methylsulfanylphenyl)methyl]piperazine

1-[(5-fluoro-2-methoxy-3-methylsulfanylphenyl)methyl]piperazine (PubChem CID 117429286) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-[(5-fluoro-2-methoxy-3-methylsulfanylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(5-fluoro-2-methoxy-3-methylsulfanylphenyl)methyl]piperazine
PubChem CID117429286
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name1-[(5-fluoro-2-methoxy-3-methylsulfanylphenyl)methyl]piperazine
SMILESCOc1c(CN2CCNCC2)cc(F)cc1SC
InChIInChI=1S/C13H19FN2OS/c1-17-13-10(7-11(14)8-12(13)18-2)9-16-5-3-15-4-6-16/h7-8,15H,3-6,9H2,1-2H3
InChIKeyURXKNZXYSPOUKD-UHFFFAOYSA-N
XLogP1.96
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine
CID 117454038
1-[(3-fluoro-2,4,5-trimethoxyphenyl)methyl]piperazine
CID 117457867
1-[(5-fluoro-3-methoxy-2-methylphenyl)methyl]piperazine
CID 84700768
1-[(5-chloro-3-fluoro-2,4-dimethoxyphenyl)methyl]piperazine
CID 117466502
1-[(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)methyl]piperazine
CID 117434676
1-[(5-ethyl-3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 117384414
1-[[3-(difluoromethyl)-2-methoxy-5-methylphenyl]methyl]piperazine
CID 117429093
1-[(5-ethyl-2,3-dimethoxyphenyl)methyl]piperazine
CID 117415820
1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine
CID 117384517
1-[(3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 82509697
1-[(3,4-difluoro-2-methoxyphenyl)methyl]piperazine
CID 115006374
1-[(5-chloro-3-ethyl-2-methoxyphenyl)methyl]piperazine
CID 117425714

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-methoxy-3-methylsulfanylphenyl)methyl]piperazine?
The IUPAC name of 1-[(5-fluoro-2-methoxy-3-methylsulfanylphenyl)methyl]piperazine (CID 117429286) is 1-[(5-fluoro-2-methoxy-3-methylsulfanylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(5-fluoro-2-methoxy-3-methylsulfanylphenyl)methyl]piperazine?
The canonical SMILES for 1-[(5-fluoro-2-methoxy-3-methylsulfanylphenyl)methyl]piperazine is COc1c(CN2CCNCC2)cc(F)cc1SC.
What is the InChIKey of 1-[(5-fluoro-2-methoxy-3-methylsulfanylphenyl)methyl]piperazine?
The InChIKey is URXKNZXYSPOUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-17-13-10(7-11(14)8-12(13)18-2)9-16-5-3-15-4-6-16/h7-8,15H,3-6,9H2,1-2H3.
What are the key properties of 1-[(5-fluoro-2-methoxy-3-methylsulfanylphenyl)methyl]piperazine?
1-[(5-fluoro-2-methoxy-3-methylsulfanylphenyl)methyl]piperazine has a molecular weight of 270.37 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-methoxy-3-methylsulfanylphenyl)methyl]piperazine is sourced from PubChem (CID 117429286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).